Basic information
- CAS
58350-08-6- Standard SMILES
O=[N+]([O-])/C=C1\Cc2ccccc2CCN1- InChIKey
WBGHUVVRWWHCDW-DHZHZOJOSA-N- Molecular formula
- C11H12N2O2
- Average molar mass
- 204.22 g/mol
- Monoisotopic mass
- 204.08987763
Overview
Aromatic heterocycle containing a nitromethylene substituent. Fast acting neurotoxicant, effective both by contact or oral ingestion; they are relatively safe to vertebrates and degrade rapidly in the environment. (T10)
Names & identifiers
- Preferred name
- 1H-3-Benzazepine, 2,3,4,5-tetrahydro-2-(nitromethylene)-
- IUPAC
- (4E)-4-(nitromethylidene)-1,2,3,5-tetrahydro-3-benzazepine
Names & synonyms
BRN 16457421H-3-Benzazepine, 2,3,4,5-tetrahydro-2-(nitromethylene)-2-(Nitromethylene)-2,3,4,5-tetrahydro-1H-3-benzazepine58350-08-6DTXSID108970695-20-07-00131 (Beilstein Handbook Reference)RefChem:237327DTXCID901326501NS00075390(2E)-2-(Nitromethylidene)-2,3,4,5-tetrahydro-1H-3-benzazepine
Database identifiers
- CAS
58350-08-6- PubChem CID
- 3045196
- DTXSID
DTXSID10897069
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 57.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 270
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Toxicology
Health EffectsNitromethylenes are neurotoxic. (T10)
Toxicity SummaryActs as a neurotransmitter mimic , having both excitatory and depressant effects, eventually blocking postsynaptic nicotinic receptors. (T10)
Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).
Chemistry & industry
Uses & manufacturing
UsesNitromethylenes are used as pesticides. (T10)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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