4-(4-amino-3-chlorobenzoyl)-1,4-diazepan-2-one

C12H14ClN3O2 — CID 65364125

IUPAC4-(4-amino-3-chlorobenzoyl)-1,4-diazepan-2-one
SMILESNc1ccc(C(=O)N2CCCNC(=O)C2)cc1Cl
InChIInChI=1S/C12H14ClN3O2/c13-9-6-8(2-3-10(9)14)12(18)16-5-1-4-15-11(17)7-16/h2-3,6H,1,4-5,7,14H2,(H,15,17)
InChIKeyQWVLUXPJFVLGPI-UHFFFAOYSA-N
MW267.72 g/mol
LogP0.88
Rot. Bonds1

About 4-(4-amino-3-chlorobenzoyl)-1,4-diazepan-2-one

4-(4-amino-3-chlorobenzoyl)-1,4-diazepan-2-one (PubChem CID 65364125) has the molecular formula C12H14ClN3O2 and a molecular weight of 267.72 g/mol. Its IUPAC name is 4-(4-amino-3-chlorobenzoyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(4-amino-3-chlorobenzoyl)-1,4-diazepan-2-one
PubChem CID65364125
Molecular FormulaC12H14ClN3O2
Molecular Weight267.72 g/mol
Exact Mass267.08
IUPAC Name4-(4-amino-3-chlorobenzoyl)-1,4-diazepan-2-one
SMILESNc1ccc(C(=O)N2CCCNC(=O)C2)cc1Cl
InChIInChI=1S/C12H14ClN3O2/c13-9-6-8(2-3-10(9)14)12(18)16-5-1-4-15-11(17)7-16/h2-3,6H,1,4-5,7,14H2,(H,15,17)
InChIKeyQWVLUXPJFVLGPI-UHFFFAOYSA-N
XLogP0.88
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.72
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(3,4-dimethylbenzoyl)-1,4-diazepan-2-one
CID 62896266
4-(4-amino-3,5-dichlorobenzoyl)piperazin-2-one
CID 82832628
4-(2-amino-4-chlorobenzoyl)-1,4-diazepan-2-one
CID 65360971
4-(3-bromobenzoyl)-1,4-diazepan-2-one
CID 62896483
4-(4-amino-3-chlorobenzoyl)-1-methylpiperazin-2-one
CID 64682228
4-(4-aminobenzoyl)piperazin-2-one;hydrochloride
CID 119681651
[4-(3-oxo-1,4-diazepane-1-carbonyl)phenyl]urea
CID 62896644
4-(3-amino-5-fluoro-4-methylbenzoyl)-1,4-diazepan-2-one
CID 65361612
4-(4-methyl-3-nitrobenzoyl)-1,4-diazepan-2-one
CID 62896484
4-[3-chloro-4-(3-hydroxyprop-1-ynyl)benzoyl]piperazin-2-one
CID 81290136
4-(6-methylpyridine-3-carbonyl)-1,4-diazepan-2-one
CID 62896067
4-(5-chlorothiophene-2-carbonyl)-1,4-diazepan-2-one
CID 62896852

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-3-chlorobenzoyl)-1,4-diazepan-2-one?
The IUPAC name of 4-(4-amino-3-chlorobenzoyl)-1,4-diazepan-2-one (CID 65364125) is 4-(4-amino-3-chlorobenzoyl)-1,4-diazepan-2-one.
What is the SMILES notation for 4-(4-amino-3-chlorobenzoyl)-1,4-diazepan-2-one?
The canonical SMILES for 4-(4-amino-3-chlorobenzoyl)-1,4-diazepan-2-one is Nc1ccc(C(=O)N2CCCNC(=O)C2)cc1Cl.
What is the InChIKey of 4-(4-amino-3-chlorobenzoyl)-1,4-diazepan-2-one?
The InChIKey is QWVLUXPJFVLGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2/c13-9-6-8(2-3-10(9)14)12(18)16-5-1-4-15-11(17)7-16/h2-3,6H,1,4-5,7,14H2,(H,15,17).
What are the key properties of 4-(4-amino-3-chlorobenzoyl)-1,4-diazepan-2-one?
4-(4-amino-3-chlorobenzoyl)-1,4-diazepan-2-one has a molecular weight of 267.72 g/mol, XLogP of 0.88, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-3-chlorobenzoyl)-1,4-diazepan-2-one is sourced from PubChem (CID 65364125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).