Basic information
- CAS
84174-23-2- Standard SMILES
CN(Cc1ccc(C#N)cc1)N=O- InChIKey
QBSLDCANAUJINC-UHFFFAOYSA-N- Molecular formula
- C9H9N3O
- Average molar mass
- 175.19 g/mol
- Monoisotopic mass
- 175.07456192
Names & identifiers
- Preferred name
- N-Nitroso-N-(p-cyanobenzyl)methylamine
- IUPAC
- N-[(4-cyanophenyl)methyl]-N-methylnitrous amide
- English name
- p-[(Methylnitrosoamino)methyl]benzonitrile
- Molecular formula
- C9H9N3O
- Molecular weight
- 175.19
Names & synonyms
84174-23-2BENZONITRILE, p-((METHYLNITROSAMINO)METHYL)-N-Nitroso-N-(4-cyanobenzyl)methylamineD70BTX5V9U4-((Methylnitrosoamino)methyl)benzonitrileCCRIS 2573N-Nitroso-N-(p-cyanobenzyl)methylamineBRN 5518446p-((Methylnitrosamino)methyl)benzonitrilep-Toluonitrile, alpha-(methylnitrosoamino)-Benzonitrile, 4-((methylnitrosoamino)methyl)-N-[(4-cyanophenyl)methyl]-N-methylnitrous amide
Show more names
p-[(Methylnitrosoamino)methyl]benzonitrileBenzonitrile, 4-[(methylnitrosoamino)methyl]-
UNII-D70BTX5V9UCHEMBL104046DTXSID90233087
Database identifiers
- CAS
84174-23-2- PubChem CID
- 55205
- DTXSID
DTXSID90233087- ChEMBL
CHEMBL104046- UNII
- D70BTX5V9U
- Nikkaji
- J132.030K
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 56.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 212
Experimental & physicochemical properties
LogP0.99
Physicochemical properties
- FDA UNII
- 70 BTX5V9U · D70BTX5V9U
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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