3-oxo-3-[4-(piperidine-1-carbonyl)phenyl]propanenitrile

C15H16N2O2 — CID 170943865

IUPAC3-oxo-3-[4-(piperidine-1-carbonyl)phenyl]propanenitrile
SMILESN#CCC(=O)c1ccc(C(=O)N2CCCCC2)cc1
InChIInChI=1S/C15H16N2O2/c16-9-8-14(18)12-4-6-13(7-5-12)15(19)17-10-2-1-3-11-17/h4-7H,1-3,8,10-11H2
InChIKeySGSQSUAJLSSTNY-UHFFFAOYSA-N
MW256.31 g/mol
LogP2.41
Rot. Bonds3

About 3-oxo-3-[4-(piperidine-1-carbonyl)phenyl]propanenitrile

3-oxo-3-[4-(piperidine-1-carbonyl)phenyl]propanenitrile (PubChem CID 170943865) has the molecular formula C15H16N2O2 and a molecular weight of 256.31 g/mol. Its IUPAC name is 3-oxo-3-[4-(piperidine-1-carbonyl)phenyl]propanenitrile.

Molecular Properties

Compound Name3-oxo-3-[4-(piperidine-1-carbonyl)phenyl]propanenitrile
PubChem CID170943865
Molecular FormulaC15H16N2O2
Molecular Weight256.31 g/mol
Exact Mass256.12
IUPAC Name3-oxo-3-[4-(piperidine-1-carbonyl)phenyl]propanenitrile
SMILESN#CCC(=O)c1ccc(C(=O)N2CCCCC2)cc1
InChIInChI=1S/C15H16N2O2/c16-9-8-14(18)12-4-6-13(7-5-12)15(19)17-10-2-1-3-11-17/h4-7H,1-3,8,10-11H2
InChIKeySGSQSUAJLSSTNY-UHFFFAOYSA-N
XLogP2.41
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(azocane-1-carbonyl)phenyl]-(azocan-1-yl)methanone
CID 3317192
3-[4-(4,4-dimethylpiperidine-1-carbonyl)phenyl]-3-oxopropanenitrile
CID 175985768
4-(azepane-1-carbonyl)benzonitrile
CID 7964092
1-[4-(azepane-1-carbonyl)phenyl]-2-bromoethanone
CID 87232923
4-(pyrrolidine-1-carbonyl)benzoic acid
CID 10932939
(4-iodophenyl)-piperidin-1-ylmethanone
CID 5149204
4-(azacycloundecane-1-carbonyl)benzamide
CID 22253818
[4-(aminomethyl)phenyl]-piperidin-1-ylmethanone
CID 7131263
ethane;(4-methylphenyl)-piperidin-1-ylmethanone
CID 142182120
(4-piperidin-1-ylphenyl)-pyrrolidin-1-ylmethanone
CID 21366931
(4-aminophenyl)-(azepan-1-yl)methanone;hydrochloride
CID 119669539
amino-oxo-[4-(piperidine-1-carbonyl)phenyl]azanium
CID 173116156

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-[4-(piperidine-1-carbonyl)phenyl]propanenitrile?
The IUPAC name of 3-oxo-3-[4-(piperidine-1-carbonyl)phenyl]propanenitrile (CID 170943865) is 3-oxo-3-[4-(piperidine-1-carbonyl)phenyl]propanenitrile.
What is the SMILES notation for 3-oxo-3-[4-(piperidine-1-carbonyl)phenyl]propanenitrile?
The canonical SMILES for 3-oxo-3-[4-(piperidine-1-carbonyl)phenyl]propanenitrile is N#CCC(=O)c1ccc(C(=O)N2CCCCC2)cc1.
What is the InChIKey of 3-oxo-3-[4-(piperidine-1-carbonyl)phenyl]propanenitrile?
The InChIKey is SGSQSUAJLSSTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2/c16-9-8-14(18)12-4-6-13(7-5-12)15(19)17-10-2-1-3-11-17/h4-7H,1-3,8,10-11H2.
What are the key properties of 3-oxo-3-[4-(piperidine-1-carbonyl)phenyl]propanenitrile?
3-oxo-3-[4-(piperidine-1-carbonyl)phenyl]propanenitrile has a molecular weight of 256.31 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-[4-(piperidine-1-carbonyl)phenyl]propanenitrile is sourced from PubChem (CID 170943865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).