9-(4-Nitrobenzyl)-2,3,9,10a-tetrahydrobenzo[b]cyclopenta[e][1,4]diazepin-10(1H)-one

HCID 70112964

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

Related reactions

4 records

Compound notes

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