(6S)-6-(4-chlorophenyl)azepan-2-one

C12H14ClNO — CID 97102781

IUPAC(6S)-6-(4-chlorophenyl)azepan-2-one
SMILESO=C1CCC[C@@H](c2ccc(Cl)cc2)CN1
InChIInChI=1S/C12H14ClNO/c13-11-6-4-9(5-7-11)10-2-1-3-12(15)14-8-10/h4-7,10H,1-3,8H2,(H,14,15)/t10-/m1/s1
InChIKeyAKRSUBBDLGYCPQ-SNVBAGLBSA-N
MW223.70 g/mol
LogP2.72
Rot. Bonds1

About (6S)-6-(4-chlorophenyl)azepan-2-one

(6S)-6-(4-chlorophenyl)azepan-2-one (PubChem CID 97102781) has the molecular formula C12H14ClNO and a molecular weight of 223.70 g/mol. Its IUPAC name is (6S)-6-(4-chlorophenyl)azepan-2-one.

Molecular Properties

Compound Name(6S)-6-(4-chlorophenyl)azepan-2-one
PubChem CID97102781
Molecular FormulaC12H14ClNO
Molecular Weight223.70 g/mol
Exact Mass223.08
IUPAC Name(6S)-6-(4-chlorophenyl)azepan-2-one
SMILESO=C1CCC[C@@H](c2ccc(Cl)cc2)CN1
InChIInChI=1S/C12H14ClNO/c13-11-6-4-9(5-7-11)10-2-1-3-12(15)14-8-10/h4-7,10H,1-3,8H2,(H,14,15)/t10-/m1/s1
InChIKeyAKRSUBBDLGYCPQ-SNVBAGLBSA-N
XLogP2.72
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.70
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(4R)-4-(4-chlorophenyl)pyrrolidin-2-one;formic acid
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8-(4-chlorophenyl)azocan-2-one
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6-(2,3-difluorophenyl)azepan-2-one
CID 78018722
4-(4-chlorophenyl)cyclohexan-1-one
CID 14617880
4-(4-cyclopropylphenyl)pyrrolidin-2-one
CID 79978170
(3S)-3-(4-chlorophenyl)pyrrolidine;hydrochloride
CID 71742220
5-(6-amino-3-pyridinyl)piperidin-2-one
CID 118045436
(6S)-6-sulfanylazepan-2-one
CID 155223295
6-(4-chlorophenyl)diazinan-3-one
CID 139782184
6-[(4-chlorophenyl)methyl]piperidin-2-one;ethane
CID 142132062
5-(4-chlorophenyl)thiomorpholin-3-one
CID 105485089
1-chloro-4-(4-cyclobutylcyclohexyl)benzene
CID 70797476

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(4-chlorophenyl)azepan-2-one?
The IUPAC name of (6S)-6-(4-chlorophenyl)azepan-2-one (CID 97102781) is (6S)-6-(4-chlorophenyl)azepan-2-one.
What is the SMILES notation for (6S)-6-(4-chlorophenyl)azepan-2-one?
The canonical SMILES for (6S)-6-(4-chlorophenyl)azepan-2-one is O=C1CCC[C@@H](c2ccc(Cl)cc2)CN1.
What is the InChIKey of (6S)-6-(4-chlorophenyl)azepan-2-one?
The InChIKey is AKRSUBBDLGYCPQ-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H14ClNO/c13-11-6-4-9(5-7-11)10-2-1-3-12(15)14-8-10/h4-7,10H,1-3,8H2,(H,14,15)/t10-/m1/s1.
What are the key properties of (6S)-6-(4-chlorophenyl)azepan-2-one?
(6S)-6-(4-chlorophenyl)azepan-2-one has a molecular weight of 223.70 g/mol, XLogP of 2.72, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(4-chlorophenyl)azepan-2-one is sourced from PubChem (CID 97102781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).