1-(2,4-dichlorobenzoyl)-1,4-diazepan-5-one

C12H12Cl2N2O2 — CID 55027869

IUPAC1-(2,4-dichlorobenzoyl)-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)c2ccc(Cl)cc2Cl)CCN1
InChIInChI=1S/C12H12Cl2N2O2/c13-8-1-2-9(10(14)7-8)12(18)16-5-3-11(17)15-4-6-16/h1-2,7H,3-6H2,(H,15,17)
InChIKeyMGZXLHPCXCKECK-UHFFFAOYSA-N
MW287.15 g/mol
LogP1.96
Rot. Bonds1

About 1-(2,4-dichlorobenzoyl)-1,4-diazepan-5-one

1-(2,4-dichlorobenzoyl)-1,4-diazepan-5-one (PubChem CID 55027869) has the molecular formula C12H12Cl2N2O2 and a molecular weight of 287.15 g/mol. Its IUPAC name is 1-(2,4-dichlorobenzoyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(2,4-dichlorobenzoyl)-1,4-diazepan-5-one
PubChem CID55027869
Molecular FormulaC12H12Cl2N2O2
Molecular Weight287.15 g/mol
Exact Mass286.03
IUPAC Name1-(2,4-dichlorobenzoyl)-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)c2ccc(Cl)cc2Cl)CCN1
InChIInChI=1S/C12H12Cl2N2O2/c13-8-1-2-9(10(14)7-8)12(18)16-5-3-11(17)15-4-6-16/h1-2,7H,3-6H2,(H,15,17)
InChIKeyMGZXLHPCXCKECK-UHFFFAOYSA-N
XLogP1.96
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.15
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2,4-dichlorobenzoyl)piperazin-2-one
CID 30288935
1-(2,4-dichlorobenzoyl)piperidin-4-one
CID 24690626
1-(2-fluoro-4-hydroxybenzoyl)-1,4-diazepan-5-one
CID 104929759
1-(2-chlorofuran-3-carbonyl)-1,4-diazepan-5-one
CID 106686783
1-(2-chloropyridine-3-carbonyl)-1,4-diazepan-5-one
CID 60708067
4-(2,4-dichlorobenzoyl)piperazine-2,6-dione
CID 66085866
1-(6-chloro-2H-chromene-3-carbonyl)-1,4-diazepan-5-one
CID 62046256
1-[2-fluoro-4-(3-hydroxyprop-1-ynyl)benzoyl]-1,4-diazepan-5-one
CID 63004876
(2,4-dichlorophenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone
CID 110721545
1-(4-chloro-1-methylpyrrole-2-carbonyl)-1,4-diazepan-5-one
CID 62046944
1-(4-bromo-2-methoxybenzoyl)-1,4-diazepan-5-one
CID 78988550
4-(2,4-dichlorobenzoyl)piperazine-1-carbothioamide
CID 2050568

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorobenzoyl)-1,4-diazepan-5-one?
The IUPAC name of 1-(2,4-dichlorobenzoyl)-1,4-diazepan-5-one (CID 55027869) is 1-(2,4-dichlorobenzoyl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-(2,4-dichlorobenzoyl)-1,4-diazepan-5-one?
The canonical SMILES for 1-(2,4-dichlorobenzoyl)-1,4-diazepan-5-one is O=C1CCN(C(=O)c2ccc(Cl)cc2Cl)CCN1.
What is the InChIKey of 1-(2,4-dichlorobenzoyl)-1,4-diazepan-5-one?
The InChIKey is MGZXLHPCXCKECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N2O2/c13-8-1-2-9(10(14)7-8)12(18)16-5-3-11(17)15-4-6-16/h1-2,7H,3-6H2,(H,15,17).
What are the key properties of 1-(2,4-dichlorobenzoyl)-1,4-diazepan-5-one?
1-(2,4-dichlorobenzoyl)-1,4-diazepan-5-one has a molecular weight of 287.15 g/mol, XLogP of 1.96, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorobenzoyl)-1,4-diazepan-5-one is sourced from PubChem (CID 55027869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).