1-(3-chlorobenzoyl)piperidine-4-carbonitrile

C13H13ClN2O — CID 39351559

IUPAC1-(3-chlorobenzoyl)piperidine-4-carbonitrile
SMILESN#CC1CCN(C(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C13H13ClN2O/c14-12-3-1-2-11(8-12)13(17)16-6-4-10(9-15)5-7-16/h1-3,8,10H,4-7H2
InChIKeyQXAVXIGWKXWSCE-UHFFFAOYSA-N
MW248.71 g/mol
LogP2.72
Rot. Bonds1

About 1-(3-chlorobenzoyl)piperidine-4-carbonitrile

1-(3-chlorobenzoyl)piperidine-4-carbonitrile (PubChem CID 39351559) has the molecular formula C13H13ClN2O and a molecular weight of 248.71 g/mol. Its IUPAC name is 1-(3-chlorobenzoyl)piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-(3-chlorobenzoyl)piperidine-4-carbonitrile
PubChem CID39351559
Molecular FormulaC13H13ClN2O
Molecular Weight248.71 g/mol
Exact Mass248.07
IUPAC Name1-(3-chlorobenzoyl)piperidine-4-carbonitrile
SMILESN#CC1CCN(C(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C13H13ClN2O/c14-12-3-1-2-11(8-12)13(17)16-6-4-10(9-15)5-7-16/h1-3,8,10H,4-7H2
InChIKeyQXAVXIGWKXWSCE-UHFFFAOYSA-N
XLogP2.72
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3-chlorophenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 7026509
[4-(1-chloroethyl)piperidin-1-yl]-(3-chlorophenyl)methanone
CID 106839026
[1-(3-chlorobenzoyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 113003036
1-(2,3-dichlorobenzoyl)piperidine-4-carbonitrile
CID 49064699
[4-(azepan-1-ium-1-yl)piperidin-1-yl]-(3-chlorophenyl)methanone
CID 5185117
(3-chlorophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63248550
(3-chlorophenyl)-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 3824852
(3-chlorophenyl)-[4-(methoxymethyl)piperidin-1-yl]methanone
CID 110869857
(3-chlorophenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;oxalic acid
CID 90483391
[1-(3-chlorobenzoyl)piperidin-4-yl]-morpholin-4-ylmethanone
CID 38490514
(3-chlorophenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 80551547
[4-(2-chloroethyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 39161623

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorobenzoyl)piperidine-4-carbonitrile?
The IUPAC name of 1-(3-chlorobenzoyl)piperidine-4-carbonitrile (CID 39351559) is 1-(3-chlorobenzoyl)piperidine-4-carbonitrile.
What is the SMILES notation for 1-(3-chlorobenzoyl)piperidine-4-carbonitrile?
The canonical SMILES for 1-(3-chlorobenzoyl)piperidine-4-carbonitrile is N#CC1CCN(C(=O)c2cccc(Cl)c2)CC1.
What is the InChIKey of 1-(3-chlorobenzoyl)piperidine-4-carbonitrile?
The InChIKey is QXAVXIGWKXWSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O/c14-12-3-1-2-11(8-12)13(17)16-6-4-10(9-15)5-7-16/h1-3,8,10H,4-7H2.
What are the key properties of 1-(3-chlorobenzoyl)piperidine-4-carbonitrile?
1-(3-chlorobenzoyl)piperidine-4-carbonitrile has a molecular weight of 248.71 g/mol, XLogP of 2.72, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorobenzoyl)piperidine-4-carbonitrile is sourced from PubChem (CID 39351559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).