Basic information
- Standard SMILES
O=C1C2CCCC2=Nc2ccccc2N1Cc1ccc([N+](=O)[O-])cc1- InChIKey
OHVRFOOPOHPLMI-UHFFFAOYSA-N- Molecular formula
- C19H17N3O3
- Average molar mass
- 335.4 g/mol
Names & identifiers
- Preferred name
- 9-(4-Nitrobenzyl)-2,3,9,10a-tetrahydrobenzo[b]cyclopenta[e][1,4]diazepin-10(1H)-one
- IUPAC
- 5-[(4-nitrophenyl)methyl]-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-4-one
Names & synonyms
9-(4-nitrobenzyl)-2,3,9,10a-tetrahydrobenzo[b]cyclopenta(e][1,4]diazepin-10(1H)-one9-(4-Nitrobenzyl)-2,3,9,10a-tetrahydrobenzo[b]cyclopenta[e][1,4]diazepin-10(1H)-oneSCHEMBL7505725OHVRFOOPOHPLMI-UHFFFAOYSA-N
Database identifiers
- PubChem CID
- 70112964
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 78.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 563
Related reactions
4 records
Compound notes
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