Chemical identity

1-Methyl-4-nitroimidazole

CAS 3034-41-1 · C4H5N3O2

01Identity

Identifiers and names for this exact compound. Empty fields are left unassigned.

Lazychem IDLC-20220
PubChem CID18209
Name1-Methyl-4-nitroimidazole
CAS RN3034-41-1
Molecular formulaC4H5N3O2
Molecular weight127.10 g/mol
IUPAC name1-Methyl-4-Nitro-1H-Imidazole
InChIKeyHSCOLDQJZRZQMV-UHFFFAOYSA-N

02Structure identifiers

2D structurePubChem CID 18209
Two-dimensional chemical structure of 1-Methyl-4-nitroimidazole, CAS 3034-41-1
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 1 ring, includes aromatic atoms, includes aliphatic carbon, contains a nitro substructure. These statements are calculated from the published structure string.

Defined stereocentres0
Unassigned stereocentres0
Ring count1
Secondary amines0
Tertiary amines0
N-methyl amine sites0
SMILESCN1C=C(N=C1)[N+](=O)[O-]
InChINot listed
Formula from structureC4H5N3O2
Molecular weight from structure127.10 g/mol

03Possible N-nitroso structures

Shown for structural screening only. These candidates are not confirmed impurities, formation predictions or analytical findings.

Matched amine site1 candidate
Chemical structure of 1-Methyl-4-nitroimidazole with the matched amine site highlighted in amber
Amber identifies the screened atom and adjacent bonds.
Possible structure candidateUnverified identity
First calculated possible N-nitroso structure derived from 1-Methyl-4-nitroimidazole, with the new N-nitroso group highlighted in amber
The new N-N=O atoms and bonds are highlighted. No CAS number or compound name is assigned by this calculation.
Candidate 1Possible N-nitroso structural candidate
Calculated formula
C3H2N4O3
Candidate SMILES
O=Nn1cnc([N+](=O)[O-])c1

Interpretation: A structural alert alone does not establish that a nitrosamine forms. Evaluate nitrite sources, amine reagents, pH, temperature, process sequence, purge and analytical evidence.

04India status for this compound

These results apply only to this exact compound name and CAS number. Confirm the current official instruments before making a regulatory decision.

NDPS / RCSNO EXACT MATCH FOUNDCAS 3034-41-1 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 3034-41-1 has no exact match in the reviewed SCOMET list.
Review date2026-08-01Recheck the current official instruments for the material, concentration, activity and date in question.

05Names and relationships

Associated parent compound

Metronidazole

View API and impurity family

Other names

  • Metronidazole Impurity 4
  • 1-Methyl-4-nitroimidazole
  • 1-Methyl-4-nitro-1H-imidazole
  • Imidazole, 1-methyl-4-nitro-
  • BRN 0123533
  • UNII-Z31100A55O
  • AI3-51824
  • Z31100A55O
  • METRONIDAZOLE IMPURITY I
  • DTXSID50184425
  • 5-23-04-00486 (Beilstein Handbook Reference)
  • RefChem:76320

Related records from the same parent family

06Documented history

Dated discovery, occurrence, use and issue claims are published only when a suitable primary or government source is available.

No dated history available

No verified discovery, first report, occurrence, use or issue event is currently available for this identity.

07Sources