1-(2-chlorobenzoyl)azepan-4-one

C13H14ClNO2 — CID 84581173

IUPAC1-(2-chlorobenzoyl)azepan-4-one
SMILESO=C1CCCN(C(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C13H14ClNO2/c14-12-6-2-1-5-11(12)13(17)15-8-3-4-10(16)7-9-15/h1-2,5-6H,3-4,7-9H2
InChIKeyATNLYIUHRBSWJQ-UHFFFAOYSA-N
MW251.71 g/mol
LogP2.54
Rot. Bonds1

About 1-(2-chlorobenzoyl)azepan-4-one

1-(2-chlorobenzoyl)azepan-4-one (PubChem CID 84581173) has the molecular formula C13H14ClNO2 and a molecular weight of 251.71 g/mol. Its IUPAC name is 1-(2-chlorobenzoyl)azepan-4-one.

Molecular Properties

Compound Name1-(2-chlorobenzoyl)azepan-4-one
PubChem CID84581173
Molecular FormulaC13H14ClNO2
Molecular Weight251.71 g/mol
Exact Mass251.07
IUPAC Name1-(2-chlorobenzoyl)azepan-4-one
SMILESO=C1CCCN(C(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C13H14ClNO2/c14-12-6-2-1-5-11(12)13(17)15-8-3-4-10(16)7-9-15/h1-2,5-6H,3-4,7-9H2
InChIKeyATNLYIUHRBSWJQ-UHFFFAOYSA-N
XLogP2.54
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.71
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-chlorobenzoyl)piperidin-4-one
CID 24693065
1-(2-hydroxybenzoyl)piperidin-4-one
CID 24689914
1-(3-chloro-2-methylbenzoyl)piperidin-3-one
CID 107096876
(2-chlorophenyl)-(1,4-diazepan-1-yl)methanone
CID 16777333
1-(2,4-dichlorobenzoyl)piperidin-4-one
CID 24690626
1-[2-(trifluoromethyl)benzoyl]piperidin-4-one
CID 24701821
[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 108545273
4-[4-(2-chlorobenzoyl)piperazine-1-carbonyl]benzoic acid
CID 2050566
(2-chlorophenyl)-thiomorpholin-4-ylmethanone
CID 2804981
[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-cyclopentylmethanone
CID 110797839
(3-chloro-2-methylphenyl)-pyrrolidin-1-ylmethanone;ethane
CID 170773608
[4-(2-chlorobenzoyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 32753291

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorobenzoyl)azepan-4-one?
The IUPAC name of 1-(2-chlorobenzoyl)azepan-4-one (CID 84581173) is 1-(2-chlorobenzoyl)azepan-4-one.
What is the SMILES notation for 1-(2-chlorobenzoyl)azepan-4-one?
The canonical SMILES for 1-(2-chlorobenzoyl)azepan-4-one is O=C1CCCN(C(=O)c2ccccc2Cl)CC1.
What is the InChIKey of 1-(2-chlorobenzoyl)azepan-4-one?
The InChIKey is ATNLYIUHRBSWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO2/c14-12-6-2-1-5-11(12)13(17)15-8-3-4-10(16)7-9-15/h1-2,5-6H,3-4,7-9H2.
What are the key properties of 1-(2-chlorobenzoyl)azepan-4-one?
1-(2-chlorobenzoyl)azepan-4-one has a molecular weight of 251.71 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorobenzoyl)azepan-4-one is sourced from PubChem (CID 84581173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).