1-(4-bromo-3-nitrobenzoyl)-1,4-diazepan-5-one

C12H12BrN3O4 — CID 63002450

IUPAC1-(4-bromo-3-nitrobenzoyl)-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)c2ccc(Br)c([N+](=O)[O-])c2)CCN1
InChIInChI=1S/C12H12BrN3O4/c13-9-2-1-8(7-10(9)16(19)20)12(18)15-5-3-11(17)14-4-6-15/h1-2,7H,3-6H2,(H,14,17)
InChIKeyOWILWQUUVKDEBK-UHFFFAOYSA-N
MW342.15 g/mol
LogP1.32
Rot. Bonds2

About 1-(4-bromo-3-nitrobenzoyl)-1,4-diazepan-5-one

1-(4-bromo-3-nitrobenzoyl)-1,4-diazepan-5-one (PubChem CID 63002450) has the molecular formula C12H12BrN3O4 and a molecular weight of 342.15 g/mol. Its IUPAC name is 1-(4-bromo-3-nitrobenzoyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(4-bromo-3-nitrobenzoyl)-1,4-diazepan-5-one
PubChem CID63002450
Molecular FormulaC12H12BrN3O4
Molecular Weight342.15 g/mol
Exact Mass341.00
IUPAC Name1-(4-bromo-3-nitrobenzoyl)-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)c2ccc(Br)c([N+](=O)[O-])c2)CCN1
InChIInChI=1S/C12H12BrN3O4/c13-9-2-1-8(7-10(9)16(19)20)12(18)15-5-3-11(17)14-4-6-15/h1-2,7H,3-6H2,(H,14,17)
InChIKeyOWILWQUUVKDEBK-UHFFFAOYSA-N
XLogP1.32
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.15
LogP ≤ 51.32
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

4-(4-fluoro-3-nitrobenzoyl)piperazin-2-one
CID 43215729
1-(5-hydroxy-2-nitrobenzoyl)-1,4-diazepan-5-one
CID 102741784
(4-bromo-3-nitrophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 43392538
4-(3-nitro-4-piperidin-1-ylbenzoyl)piperazin-2-one
CID 4883131
1-(4-aminobenzoyl)-1,4-diazepan-5-one
CID 63003560
1-(5-amino-2-bromobenzoyl)-1,4-diazepan-5-one
CID 63004090
1-(3-fluoro-4-methylbenzoyl)-1,4-diazepan-5-one
CID 55025671
1-(3-amino-4-methylbenzoyl)-1,4-diazepan-5-one
CID 63003194
4-(3-methoxy-4-nitrobenzoyl)piperazin-2-one
CID 115602215
4-(3-hydrazinyl-4-nitrobenzoyl)piperazin-2-one
CID 62681618
1-(3-iodobenzoyl)-1,4-diazepan-5-one
CID 60707871
(3-fluoro-4-nitrophenyl)-piperazin-1-ylmethanone
CID 86004677

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-nitrobenzoyl)-1,4-diazepan-5-one?
The IUPAC name of 1-(4-bromo-3-nitrobenzoyl)-1,4-diazepan-5-one (CID 63002450) is 1-(4-bromo-3-nitrobenzoyl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-(4-bromo-3-nitrobenzoyl)-1,4-diazepan-5-one?
The canonical SMILES for 1-(4-bromo-3-nitrobenzoyl)-1,4-diazepan-5-one is O=C1CCN(C(=O)c2ccc(Br)c([N+](=O)[O-])c2)CCN1.
What is the InChIKey of 1-(4-bromo-3-nitrobenzoyl)-1,4-diazepan-5-one?
The InChIKey is OWILWQUUVKDEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O4/c13-9-2-1-8(7-10(9)16(19)20)12(18)15-5-3-11(17)14-4-6-15/h1-2,7H,3-6H2,(H,14,17).
What are the key properties of 1-(4-bromo-3-nitrobenzoyl)-1,4-diazepan-5-one?
1-(4-bromo-3-nitrobenzoyl)-1,4-diazepan-5-one has a molecular weight of 342.15 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-nitrobenzoyl)-1,4-diazepan-5-one is sourced from PubChem (CID 63002450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).