4-(2-oxopiperidine-1-carbonyl)benzonitrile

C13H12N2O2 — CID 141391149

IUPAC4-(2-oxopiperidine-1-carbonyl)benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCCCC2=O)cc1
InChIInChI=1S/C13H12N2O2/c14-9-10-4-6-11(7-5-10)13(17)15-8-2-1-3-12(15)16/h4-7H,1-3,8H2
InChIKeyPEYAFTUBLYXTNG-UHFFFAOYSA-N
MW228.25 g/mol
LogP1.71
Rot. Bonds1

About 4-(2-oxopiperidine-1-carbonyl)benzonitrile

4-(2-oxopiperidine-1-carbonyl)benzonitrile (PubChem CID 141391149) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is 4-(2-oxopiperidine-1-carbonyl)benzonitrile.

Molecular Properties

Compound Name4-(2-oxopiperidine-1-carbonyl)benzonitrile
PubChem CID141391149
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Name4-(2-oxopiperidine-1-carbonyl)benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCCCC2=O)cc1
InChIInChI=1S/C13H12N2O2/c14-9-10-4-6-11(7-5-10)13(17)15-8-2-1-3-12(15)16/h4-7H,1-3,8H2
InChIKeyPEYAFTUBLYXTNG-UHFFFAOYSA-N
XLogP1.71
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-(2-oxoazepane-1-carbonyl)benzoyl chloride
CID 71445417
4-(azepane-1-carbonyl)benzonitrile
CID 7964092
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 4-cyanobenzoate
CID 2628809
1-(4-nitrobenzoyl)pyrrolidin-2-one
CID 829246
4-cyano-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
CID 39959545
1-(4-methoxybenzoyl)pyrrolidin-2-one
CID 67930161
[(3R)-1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 4-cyanobenzoate
CID 92511577
4-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinoline-1-carbonyl)benzonitrile
CID 17440794
4-(azepane-1-carbonyl)-N-(4-cyanophenyl)benzamide
CID 109049196
1-(pyridine-3-carbonyl)piperidin-2-one
CID 18935202
4-(4-methyl-2,3-dihydroquinoxaline-1-carbonyl)benzonitrile
CID 53013850
1-(2-oxopiperidine-1-carbonyl)piperidin-2-one
CID 18425054

Frequently Asked Questions

What is the IUPAC name of 4-(2-oxopiperidine-1-carbonyl)benzonitrile?
The IUPAC name of 4-(2-oxopiperidine-1-carbonyl)benzonitrile (CID 141391149) is 4-(2-oxopiperidine-1-carbonyl)benzonitrile.
What is the SMILES notation for 4-(2-oxopiperidine-1-carbonyl)benzonitrile?
The canonical SMILES for 4-(2-oxopiperidine-1-carbonyl)benzonitrile is N#Cc1ccc(C(=O)N2CCCCC2=O)cc1.
What is the InChIKey of 4-(2-oxopiperidine-1-carbonyl)benzonitrile?
The InChIKey is PEYAFTUBLYXTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2/c14-9-10-4-6-11(7-5-10)13(17)15-8-2-1-3-12(15)16/h4-7H,1-3,8H2.
What are the key properties of 4-(2-oxopiperidine-1-carbonyl)benzonitrile?
4-(2-oxopiperidine-1-carbonyl)benzonitrile has a molecular weight of 228.25 g/mol, XLogP of 1.71, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-oxopiperidine-1-carbonyl)benzonitrile is sourced from PubChem (CID 141391149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).