8,10-dinitro-6-phenyl-11H-benzo[b][1,4]benzodiazepine

C19H12N4O4 — CID 3123221

IUPAC8,10-dinitro-6-phenyl-11H-benzo[b][1,4]benzodiazepine
SMILESO=[N+]([O-])c1cc2c(c([N+](=O)[O-])c1)Nc1ccccc1N=C2c1ccccc1
InChIInChI=1S/C19H12N4O4/c24-22(25)13-10-14-18(12-6-2-1-3-7-12)20-15-8-4-5-9-16(15)21-19(14)17(11-13)23(26)27/h1-11,21H
InChIKeyHQZVBHYPRAXBHZ-UHFFFAOYSA-N
MW360.33 g/mol
LogP4.73
Rot. Bonds3

About 8,10-dinitro-6-phenyl-11H-benzo[b][1,4]benzodiazepine

8,10-dinitro-6-phenyl-11H-benzo[b][1,4]benzodiazepine (PubChem CID 3123221) has the molecular formula C19H12N4O4 and a molecular weight of 360.33 g/mol. Its IUPAC name is 8,10-dinitro-6-phenyl-11H-benzo[b][1,4]benzodiazepine.

Molecular Properties

Compound Name8,10-dinitro-6-phenyl-11H-benzo[b][1,4]benzodiazepine
PubChem CID3123221
Molecular FormulaC19H12N4O4
Molecular Weight360.33 g/mol
Exact Mass360.09
IUPAC Name8,10-dinitro-6-phenyl-11H-benzo[b][1,4]benzodiazepine
SMILESO=[N+]([O-])c1cc2c(c([N+](=O)[O-])c1)Nc1ccccc1N=C2c1ccccc1
InChIInChI=1S/C19H12N4O4/c24-22(25)13-10-14-18(12-6-2-1-3-7-12)20-15-8-4-5-9-16(15)21-19(14)17(11-13)23(26)27/h1-11,21H
InChIKeyHQZVBHYPRAXBHZ-UHFFFAOYSA-N
XLogP4.73
TPSA110.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.33
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-nitro-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepine
CID 4917312
N-(2,4-Dinitrophenyl)-m-toluidine
CID 13759
2-(tert-Butyl)-N-(2,4-dinitrophenyl)-4,6-dinitroaniline
CID 176133
N-Picryl-M-toluidine
CID 291919
N-(2,4,6-trinitrophenyl)naphthalen-1-amine
CID 296389
2,4-Dinitro-2'-methyldiphenylamine
CID 623504
11-(4-chlorophenyl)-2,4-dinitro-5H-dibenzo[b,e][1,4]diazepine
CID 3755729
2-Methyl-2,4-bis(2-nitrophenyl)-1,3-dihydro-1,5-benzodiazepine
CID 49798373
4-Biphenylamine, N-(2,4-dinitrophenyl)-
CID 630649
2',4'-Dimethyl-2,4,6-trinitrodiphenylamine
CID 291918
N-(2,4-Dinitrophenyl)-1-naphthalenamine
CID 235583
4,6-dinitro-N,N'-bis(2-phenylethyl)benzene-1,3-diamine
CID 139061670

Frequently Asked Questions

What is the IUPAC name of 8,10-dinitro-6-phenyl-11H-benzo[b][1,4]benzodiazepine?
The IUPAC name of 8,10-dinitro-6-phenyl-11H-benzo[b][1,4]benzodiazepine (CID 3123221) is 8,10-dinitro-6-phenyl-11H-benzo[b][1,4]benzodiazepine.
What is the SMILES notation for 8,10-dinitro-6-phenyl-11H-benzo[b][1,4]benzodiazepine?
The canonical SMILES for 8,10-dinitro-6-phenyl-11H-benzo[b][1,4]benzodiazepine is O=[N+]([O-])c1cc2c(c([N+](=O)[O-])c1)Nc1ccccc1N=C2c1ccccc1.
What is the InChIKey of 8,10-dinitro-6-phenyl-11H-benzo[b][1,4]benzodiazepine?
The InChIKey is HQZVBHYPRAXBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N4O4/c24-22(25)13-10-14-18(12-6-2-1-3-7-12)20-15-8-4-5-9-16(15)21-19(14)17(11-13)23(26)27/h1-11,21H.
What are the key properties of 8,10-dinitro-6-phenyl-11H-benzo[b][1,4]benzodiazepine?
8,10-dinitro-6-phenyl-11H-benzo[b][1,4]benzodiazepine has a molecular weight of 360.33 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8,10-dinitro-6-phenyl-11H-benzo[b][1,4]benzodiazepine is sourced from PubChem (CID 3123221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).