1-(3-chloro-2-methylbenzoyl)piperidin-3-one

C13H14ClNO2 — CID 107096876

IUPAC1-(3-chloro-2-methylbenzoyl)piperidin-3-one
SMILESCc1c(Cl)cccc1C(=O)N1CCCC(=O)C1
InChIInChI=1S/C13H14ClNO2/c1-9-11(5-2-6-12(9)14)13(17)15-7-3-4-10(16)8-15/h2,5-6H,3-4,7-8H2,1H3
InChIKeyKBJKPWDOVXDWMD-UHFFFAOYSA-N
MW251.71 g/mol
LogP2.45
Rot. Bonds1

About 1-(3-chloro-2-methylbenzoyl)piperidin-3-one

1-(3-chloro-2-methylbenzoyl)piperidin-3-one (PubChem CID 107096876) has the molecular formula C13H14ClNO2 and a molecular weight of 251.71 g/mol. Its IUPAC name is 1-(3-chloro-2-methylbenzoyl)piperidin-3-one.

Molecular Properties

Compound Name1-(3-chloro-2-methylbenzoyl)piperidin-3-one
PubChem CID107096876
Molecular FormulaC13H14ClNO2
Molecular Weight251.71 g/mol
Exact Mass251.07
IUPAC Name1-(3-chloro-2-methylbenzoyl)piperidin-3-one
SMILESCc1c(Cl)cccc1C(=O)N1CCCC(=O)C1
InChIInChI=1S/C13H14ClNO2/c1-9-11(5-2-6-12(9)14)13(17)15-7-3-4-10(16)8-15/h2,5-6H,3-4,7-8H2,1H3
InChIKeyKBJKPWDOVXDWMD-UHFFFAOYSA-N
XLogP2.45
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 ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3-chloro-2-methylphenyl)-pyrrolidin-1-ylmethanone;ethane
CID 170773608
1-(2-chlorobenzoyl)azepan-4-one
CID 84581173
(3-chloro-2-methylphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107224950
1-(2-chlorofuran-3-carbonyl)piperidin-3-one
CID 106685034
(3-chloro-2-methylphenyl)-[3-(methylamino)piperidin-1-yl]methanone
CID 107098081
(2-amino-3-chlorophenyl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone
CID 115540672
1-(2-chlorobenzoyl)piperidin-4-one
CID 24693065
ethyl (3R)-1-(3-chloro-2-methylbenzoyl)piperidine-3-carboxylate
CID 107098532
(3-chloro-2-methylphenyl)-[4-(1-methylpiperidin-2-yl)piperidin-1-yl]methanone
CID 155873845
4-(2-amino-3-chlorobenzoyl)-1-methyl-1,4-diazepan-2-one
CID 102888142
(2-methyl-3-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone
CID 58290282
1-(2-bromofuran-3-carbonyl)piperidin-3-one
CID 106852248

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylbenzoyl)piperidin-3-one?
The IUPAC name of 1-(3-chloro-2-methylbenzoyl)piperidin-3-one (CID 107096876) is 1-(3-chloro-2-methylbenzoyl)piperidin-3-one.
What is the SMILES notation for 1-(3-chloro-2-methylbenzoyl)piperidin-3-one?
The canonical SMILES for 1-(3-chloro-2-methylbenzoyl)piperidin-3-one is Cc1c(Cl)cccc1C(=O)N1CCCC(=O)C1.
What is the InChIKey of 1-(3-chloro-2-methylbenzoyl)piperidin-3-one?
The InChIKey is KBJKPWDOVXDWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO2/c1-9-11(5-2-6-12(9)14)13(17)15-7-3-4-10(16)8-15/h2,5-6H,3-4,7-8H2,1H3.
What are the key properties of 1-(3-chloro-2-methylbenzoyl)piperidin-3-one?
1-(3-chloro-2-methylbenzoyl)piperidin-3-one has a molecular weight of 251.71 g/mol, XLogP of 2.45, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylbenzoyl)piperidin-3-one is sourced from PubChem (CID 107096876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).