4-Phenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-2-carboxylic acid
Basic information
- CAS
87896-33-1- Standard SMILES
O=C(O)C1CC(c2ccccc2)Nc2ccccc2N1- InChIKey
JYZRQQSGHSJTTK-UHFFFAOYSA-N- Molecular formula
- C16H16N2O2
- Average molar mass
- 268.31 g/mol
- Monoisotopic mass
- 268.12117776
Names & identifiers
- Preferred name
- 4-Phenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-2-carboxylic acid
- IUPAC
- 2-phenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-4-carboxylic acid
Names & synonyms
87896-33-1DTXSID2010078354-phenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-2-carboxylic acidRefChem:1071397DTXCID901434681AN-82,3,4,5-Tetrahydro-4-phenyl-1H-1,5-benzodiazepine-2-carboxylic acid1H-1,5-BENZODIAZEPINE-2-CARBOXYLIC ACID, 2,3,4,5-TETRAHYDRO-4-PHENYL-SCHEMBL29393547
Database identifiers
- CAS
87896-33-1- PubChem CID
- 55760
- DTXSID
DTXSID201007835
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 61.4 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 341
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Compound notes
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