1-(2-chloro-4-methylbenzoyl)piperidine-3-carbonitrile

C14H15ClN2O — CID 106861257

IUPAC1-(2-chloro-4-methylbenzoyl)piperidine-3-carbonitrile
SMILESCc1ccc(C(=O)N2CCCC(C#N)C2)c(Cl)c1
InChIInChI=1S/C14H15ClN2O/c1-10-4-5-12(13(15)7-10)14(18)17-6-2-3-11(8-16)9-17/h4-5,7,11H,2-3,6,9H2,1H3
InChIKeyYBSKZWKBFSSDSS-UHFFFAOYSA-N
MW262.74 g/mol
LogP3.02
Rot. Bonds1

About 1-(2-chloro-4-methylbenzoyl)piperidine-3-carbonitrile

1-(2-chloro-4-methylbenzoyl)piperidine-3-carbonitrile (PubChem CID 106861257) has the molecular formula C14H15ClN2O and a molecular weight of 262.74 g/mol. Its IUPAC name is 1-(2-chloro-4-methylbenzoyl)piperidine-3-carbonitrile.

Molecular Properties

Compound Name1-(2-chloro-4-methylbenzoyl)piperidine-3-carbonitrile
PubChem CID106861257
Molecular FormulaC14H15ClN2O
Molecular Weight262.74 g/mol
Exact Mass262.09
IUPAC Name1-(2-chloro-4-methylbenzoyl)piperidine-3-carbonitrile
SMILESCc1ccc(C(=O)N2CCCC(C#N)C2)c(Cl)c1
InChIInChI=1S/C14H15ClN2O/c1-10-4-5-12(13(15)7-10)14(18)17-6-2-3-11(8-16)9-17/h4-5,7,11H,2-3,6,9H2,1H3
InChIKeyYBSKZWKBFSSDSS-UHFFFAOYSA-N
XLogP3.02
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.74
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(2-chloro-4-methylbenzoyl)piperidine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-1-(4-chloro-2-methoxybenzoyl)piperidine-3-carbonitrile
CID 96560503
(2-chloro-4-methylphenyl)-(4-chloro-3-methylpiperidin-1-yl)methanone
CID 106864067
1-(3-hydroxy-2-methylbenzoyl)piperidine-3-carbonitrile
CID 82829465
(3R)-1-[4-(2-fluoro-5-methylphenyl)benzoyl]piperidine-3-carbonitrile
CID 126437659
(2-chloro-4-methylphenyl)-(4-methylpiperidin-1-yl)methanone
CID 885823
1-(3-bromo-4-chlorobenzoyl)piperidine-3-carbonitrile
CID 114025845
(4-amino-3-ethylpiperidin-1-yl)-(2-chloro-4-methylphenyl)methanone
CID 106862298
1-(3-hydroxypyridine-4-carbonyl)piperidine-3-carbonitrile
CID 81446161
1-(3-bromo-4-methylbenzoyl)piperidine-3-carbonitrile
CID 81471933
3-[1-(2-chloro-4-methylbenzoyl)pyrrolidin-3-yl]propanoic acid
CID 106860665
(2,4-dichlorophenyl)-[(3R)-3-[(4-methylphenyl)methoxy]piperidin-1-yl]methanone
CID 93223338
2-[1-(2-chloro-4-methylbenzoyl)azetidin-3-yl]acetic acid
CID 106860599

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methylbenzoyl)piperidine-3-carbonitrile?
The IUPAC name of 1-(2-chloro-4-methylbenzoyl)piperidine-3-carbonitrile (CID 106861257) is 1-(2-chloro-4-methylbenzoyl)piperidine-3-carbonitrile.
What is the SMILES notation for 1-(2-chloro-4-methylbenzoyl)piperidine-3-carbonitrile?
The canonical SMILES for 1-(2-chloro-4-methylbenzoyl)piperidine-3-carbonitrile is Cc1ccc(C(=O)N2CCCC(C#N)C2)c(Cl)c1.
What is the InChIKey of 1-(2-chloro-4-methylbenzoyl)piperidine-3-carbonitrile?
The InChIKey is YBSKZWKBFSSDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O/c1-10-4-5-12(13(15)7-10)14(18)17-6-2-3-11(8-16)9-17/h4-5,7,11H,2-3,6,9H2,1H3.
What are the key properties of 1-(2-chloro-4-methylbenzoyl)piperidine-3-carbonitrile?
1-(2-chloro-4-methylbenzoyl)piperidine-3-carbonitrile has a molecular weight of 262.74 g/mol, XLogP of 3.02, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-methylbenzoyl)piperidine-3-carbonitrile is sourced from PubChem (CID 106861257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).