6-(4-chlorophenyl)-8,10-dinitro-11H-benzo[b][1,4]benzodiazepine

C19H11ClN4O4 — CID 3755729

IUPAC6-(4-chlorophenyl)-8,10-dinitro-11H-benzo[b][1,4]benzodiazepine
SMILESO=[N+]([O-])c1cc2c(c([N+](=O)[O-])c1)Nc1ccccc1N=C2c1ccc(Cl)cc1
InChIInChI=1S/C19H11ClN4O4/c20-12-7-5-11(6-8-12)18-14-9-13(23(25)26)10-17(24(27)28)19(14)22-16-4-2-1-3-15(16)21-18/h1-10,22H
InChIKeySFMJGXKEYCKDAF-UHFFFAOYSA-N
MW394.77 g/mol
LogP5.38
Rot. Bonds3

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

6-(4-chlorophenyl)-8,10-dinitro-11H-benzo[b][1,4]benzodiazepine (PubChem CID 3755729) has the molecular formula C19H11ClN4O4 and a molecular weight of 394.77 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-8,10-dinitro-11H-benzo[b][1,4]benzodiazepine.

Molecular Properties

Compound Name6-(4-chlorophenyl)-8,10-dinitro-11H-benzo[b][1,4]benzodiazepine
PubChem CID3755729
Molecular FormulaC19H11ClN4O4
Molecular Weight394.77 g/mol
Exact Mass394.05
IUPAC Name6-(4-chlorophenyl)-8,10-dinitro-11H-benzo[b][1,4]benzodiazepine
SMILESO=[N+]([O-])c1cc2c(c([N+](=O)[O-])c1)Nc1ccccc1N=C2c1ccc(Cl)cc1
InChIInChI=1S/C19H11ClN4O4/c20-12-7-5-11(6-8-12)18-14-9-13(23(25)26)10-17(24(27)28)19(14)22-16-4-2-1-3-15(16)21-18/h1-10,22H
InChIKeySFMJGXKEYCKDAF-UHFFFAOYSA-N
XLogP5.38
TPSA110.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.77
LogP ≤ 55.38
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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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-8,10-dinitro-11H-benzo[b][1,4]benzodiazepine?
The IUPAC name of 6-(4-chlorophenyl)-8,10-dinitro-11H-benzo[b][1,4]benzodiazepine (CID 3755729) is 6-(4-chlorophenyl)-8,10-dinitro-11H-benzo[b][1,4]benzodiazepine.
What is the SMILES notation for 6-(4-chlorophenyl)-8,10-dinitro-11H-benzo[b][1,4]benzodiazepine?
The canonical SMILES for 6-(4-chlorophenyl)-8,10-dinitro-11H-benzo[b][1,4]benzodiazepine is O=[N+]([O-])c1cc2c(c([N+](=O)[O-])c1)Nc1ccccc1N=C2c1ccc(Cl)cc1.
What is the InChIKey of 6-(4-chlorophenyl)-8,10-dinitro-11H-benzo[b][1,4]benzodiazepine?
The InChIKey is SFMJGXKEYCKDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClN4O4/c20-12-7-5-11(6-8-12)18-14-9-13(23(25)26)10-17(24(27)28)19(14)22-16-4-2-1-3-15(16)21-18/h1-10,22H.
What are the key properties of 6-(4-chlorophenyl)-8,10-dinitro-11H-benzo[b][1,4]benzodiazepine?
6-(4-chlorophenyl)-8,10-dinitro-11H-benzo[b][1,4]benzodiazepine has a molecular weight of 394.77 g/mol, XLogP of 5.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-8,10-dinitro-11H-benzo[b][1,4]benzodiazepine is sourced from PubChem (CID 3755729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).