1-[4-(2-chlorophenyl)-4-oxobutanoyl]piperidine-4-carbonitrile

C16H17ClN2O2 — CID 110634386

IUPAC1-[4-(2-chlorophenyl)-4-oxobutanoyl]piperidine-4-carbonitrile
SMILESN#CC1CCN(C(=O)CCC(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C16H17ClN2O2/c17-14-4-2-1-3-13(14)15(20)5-6-16(21)19-9-7-12(11-18)8-10-19/h1-4,12H,5-10H2
InChIKeyLDDXUTLKQJNDQR-UHFFFAOYSA-N
MW304.78 g/mol
LogP3.07
Rot. Bonds4

About 1-[4-(2-chlorophenyl)-4-oxobutanoyl]piperidine-4-carbonitrile

1-[4-(2-chlorophenyl)-4-oxobutanoyl]piperidine-4-carbonitrile (PubChem CID 110634386) has the molecular formula C16H17ClN2O2 and a molecular weight of 304.78 g/mol. Its IUPAC name is 1-[4-(2-chlorophenyl)-4-oxobutanoyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[4-(2-chlorophenyl)-4-oxobutanoyl]piperidine-4-carbonitrile
PubChem CID110634386
Molecular FormulaC16H17ClN2O2
Molecular Weight304.78 g/mol
Exact Mass304.10
IUPAC Name1-[4-(2-chlorophenyl)-4-oxobutanoyl]piperidine-4-carbonitrile
SMILESN#CC1CCN(C(=O)CCC(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C16H17ClN2O2/c17-14-4-2-1-3-13(14)15(20)5-6-16(21)19-9-7-12(11-18)8-10-19/h1-4,12H,5-10H2
InChIKeyLDDXUTLKQJNDQR-UHFFFAOYSA-N
XLogP3.07
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(2-chlorophenyl)butanoyl]piperidine-4-carbonitrile
CID 110409909
1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidine-4-carbonitrile
CID 49064717
1-(2,3-dichlorobenzoyl)piperidine-4-carbonitrile
CID 49064699
1-(2-chlorophenyl)-4-[4-[methoxy(phenyl)methyl]piperidin-1-yl]butane-1,4-dione
CID 110607769
1-(3-phenoxypropanoyl)piperidine-4-carbonitrile
CID 39359717
1-[4-(3,4-dimethylphenyl)-4-oxobutanoyl]piperidine-4-carbonitrile
CID 49063573
1-(2-phenylacetyl)piperidine-4-carbonitrile
CID 39247378
(2-chlorophenyl)methyl 4-cyanopiperidine-1-carboxylate
CID 174832128
1-(2-chlorophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,4-dione
CID 110414748
1-[2-(3,4-dichlorophenyl)acetyl]piperidine-4-carbonitrile
CID 49064702
1-butanoylpiperidine-4-carbonitrile
CID 39237347
1-(2-acetylbenzoyl)piperidine-4-carbonitrile
CID 91781325

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chlorophenyl)-4-oxobutanoyl]piperidine-4-carbonitrile?
The IUPAC name of 1-[4-(2-chlorophenyl)-4-oxobutanoyl]piperidine-4-carbonitrile (CID 110634386) is 1-[4-(2-chlorophenyl)-4-oxobutanoyl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-[4-(2-chlorophenyl)-4-oxobutanoyl]piperidine-4-carbonitrile?
The canonical SMILES for 1-[4-(2-chlorophenyl)-4-oxobutanoyl]piperidine-4-carbonitrile is N#CC1CCN(C(=O)CCC(=O)c2ccccc2Cl)CC1.
What is the InChIKey of 1-[4-(2-chlorophenyl)-4-oxobutanoyl]piperidine-4-carbonitrile?
The InChIKey is LDDXUTLKQJNDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2/c17-14-4-2-1-3-13(14)15(20)5-6-16(21)19-9-7-12(11-18)8-10-19/h1-4,12H,5-10H2.
What are the key properties of 1-[4-(2-chlorophenyl)-4-oxobutanoyl]piperidine-4-carbonitrile?
1-[4-(2-chlorophenyl)-4-oxobutanoyl]piperidine-4-carbonitrile has a molecular weight of 304.78 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chlorophenyl)-4-oxobutanoyl]piperidine-4-carbonitrile is sourced from PubChem (CID 110634386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).