Chemical identity

1-nitroso-1,4-diazepane

CAS 72782-14-0 · C₅H₁₁N₃O

01Identity

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

Lazychem IDLC-01301
PubChem CID427992
Name1-nitroso-1,4-diazepane
CAS RN72782-14-0
Molecular formulaC₅H₁₁N₃O
Molecular weight129.16 g/mol
IUPAC name1-nitroso-1,4-diazepane
InChIKeyXREBOTGAHBFXTA-UHFFFAOYSA-N

02Structure identifiers

2D structurePubChem CID 427992
Two-dimensional chemical structure of 1-nitroso-1,4-diazepane, CAS 72782-14-0
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 1 ring, includes aliphatic carbon, contains an N-nitroso substructure. These statements are calculated from the published structure string.

Defined stereocentres0
Unassigned stereocentres0
Ring count1
Secondary amines1
Tertiary amines1
N-methyl amine sites0
SMILESO=NN1CCNCCC1
InChINot listed
Formula from structureC₅H₁₁N₃O
Molecular weight from structure129.16 g/mol

03Possible N-nitroso structures

Calculated from the exact published structure. These are structural screening candidates, not confirmed impurities, formation predictions or analytical findings.

Matched amine site1 candidate
Chemical structure of 1-nitroso-1,4-diazepane with the matched amine site highlighted in amber
Amber marks the secondary-amine nitrogen and its attached bonds, or the tertiary N-methyl bond used for the dealkylation screen.
First calculated candidateUnverified identity
First calculated possible N-nitroso structure derived from 1-nitroso-1,4-diazepane, 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 1Direct secondary-amine nitrosation
Matched site
N atom 6
Calculated formula
C5H10N4O2
Candidate SMILES
O=NN1CCCN(N=O)CC1

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 72782-14-0 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 72782-14-0 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

N-Nitroso

View associated product family

Other names

  • 1-nitrosohomopiperazine

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