Chemical identity

N-Nitroso Caffeidine / Mononitroso Caffeidine

CAS 145438-96-6 · C7H11N5O2

01Identity

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

Lazychem IDLC-21615
PubChem CID126865
NameN-Nitroso Caffeidine / Mononitroso Caffeidine
CAS RN145438-96-6
Molecular formulaC7H11N5O2
Molecular weight197.19 g/mol
IUPAC nameN,1-dimethyl-4-(methyl(nitroso)amino)-1H-imidazole-5-carboxamide
InChIKeyYVJMGYAIELXOQU-UHFFFAOYSA-N

02Structure identifiers

2D structurePubChem CID 126865
Two-dimensional chemical structure of N-Nitroso Caffeidine / Mononitroso Caffeidine, CAS 145438-96-6
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 an N-nitroso substructure. These statements are calculated from the published structure string.

Defined stereocentres0
Unassigned stereocentres0
Ring count1
Secondary amines0
Tertiary amines1
N-methyl amine sites1
SMILESO=C(C1=C(N(C)N=O)N=CN1C)NC
InChINot listed
Formula from structureC7H11N5O2
Molecular weight from structure197.19 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 N-Nitroso Caffeidine / Mononitroso Caffeidine 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 N-Nitroso Caffeidine / Mononitroso Caffeidine, 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
C6H8N6O3
Candidate SMILES
CNC(=O)c1c(N(C)N=O)ncn1N=O

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 145438-96-6 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 145438-96-6 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

Caffeidine

View API and impurity family

Other names

  • N-Nitroso Caffeidine

Related records from the same parent family

No related records are linked by parent name.

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