5-benzyl-8-bromo-3-nitro-11H-benzo[b][1,4]benzodiazepin-6-one

C20H14BrN3O3 — CID 155338349

IUPAC5-benzyl-8-bromo-3-nitro-11H-benzo[b][1,4]benzodiazepin-6-one
SMILESO=C1c2cc(Br)ccc2Nc2ccc([N+](=O)[O-])cc2N1Cc1ccccc1
InChIInChI=1S/C20H14BrN3O3/c21-14-6-8-17-16(10-14)20(25)23(12-13-4-2-1-3-5-13)19-11-15(24(26)27)7-9-18(19)22-17/h1-11,22H,12H2
InChIKeyIUNUIUQBNSQWOT-UHFFFAOYSA-N
MW424.25 g/mol
LogP5.26
Rot. Bonds3

About 5-benzyl-8-bromo-3-nitro-11H-benzo[b][1,4]benzodiazepin-6-one

5-benzyl-8-bromo-3-nitro-11H-benzo[b][1,4]benzodiazepin-6-one (PubChem CID 155338349) has the molecular formula C20H14BrN3O3 and a molecular weight of 424.25 g/mol. Its IUPAC name is 5-benzyl-8-bromo-3-nitro-11H-benzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name5-benzyl-8-bromo-3-nitro-11H-benzo[b][1,4]benzodiazepin-6-one
PubChem CID155338349
Molecular FormulaC20H14BrN3O3
Molecular Weight424.25 g/mol
Exact Mass423.02
IUPAC Name5-benzyl-8-bromo-3-nitro-11H-benzo[b][1,4]benzodiazepin-6-one
SMILESO=C1c2cc(Br)ccc2Nc2ccc([N+](=O)[O-])cc2N1Cc1ccccc1
InChIInChI=1S/C20H14BrN3O3/c21-14-6-8-17-16(10-14)20(25)23(12-13-4-2-1-3-5-13)19-11-15(24(26)27)7-9-18(19)22-17/h1-11,22H,12H2
InChIKeyIUNUIUQBNSQWOT-UHFFFAOYSA-N
XLogP5.26
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.25
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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3-(4-benzylpiperazin-1-yl)imino-5-nitro-1H-indol-2-one
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5-benzyl-3-fluoro-8-(4-piperazin-1-ylphenyl)-11H-benzo[b][1,4]benzodiazepin-6-one
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CID 155364677
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4-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]benzonitrile
CID 2636007
5-benzyl-8-(1H-indol-5-yl)-3-(2-oxobutyl)-11H-benzo[b][1,4]benzodiazepin-6-one
CID 159099996

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-8-bromo-3-nitro-11H-benzo[b][1,4]benzodiazepin-6-one?
The IUPAC name of 5-benzyl-8-bromo-3-nitro-11H-benzo[b][1,4]benzodiazepin-6-one (CID 155338349) is 5-benzyl-8-bromo-3-nitro-11H-benzo[b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 5-benzyl-8-bromo-3-nitro-11H-benzo[b][1,4]benzodiazepin-6-one?
The canonical SMILES for 5-benzyl-8-bromo-3-nitro-11H-benzo[b][1,4]benzodiazepin-6-one is O=C1c2cc(Br)ccc2Nc2ccc([N+](=O)[O-])cc2N1Cc1ccccc1.
What is the InChIKey of 5-benzyl-8-bromo-3-nitro-11H-benzo[b][1,4]benzodiazepin-6-one?
The InChIKey is IUNUIUQBNSQWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrN3O3/c21-14-6-8-17-16(10-14)20(25)23(12-13-4-2-1-3-5-13)19-11-15(24(26)27)7-9-18(19)22-17/h1-11,22H,12H2.
What are the key properties of 5-benzyl-8-bromo-3-nitro-11H-benzo[b][1,4]benzodiazepin-6-one?
5-benzyl-8-bromo-3-nitro-11H-benzo[b][1,4]benzodiazepin-6-one has a molecular weight of 424.25 g/mol, XLogP of 5.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-8-bromo-3-nitro-11H-benzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 155338349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).