2-benzyl-3-oxopiperidine-4-carbonitrile

C13H14N2O — CID 156632380

IUPAC2-benzyl-3-oxopiperidine-4-carbonitrile
SMILESN#CC1CCNC(Cc2ccccc2)C1=O
InChIInChI=1S/C13H14N2O/c14-9-11-6-7-15-12(13(11)16)8-10-4-2-1-3-5-10/h1-5,11-12,15H,6-8H2
InChIKeyIFCSVLSAXQNPQN-UHFFFAOYSA-N
MW214.27 g/mol
LogP1.30
Rot. Bonds2

About 2-benzyl-3-oxopiperidine-4-carbonitrile

2-benzyl-3-oxopiperidine-4-carbonitrile (PubChem CID 156632380) has the molecular formula C13H14N2O and a molecular weight of 214.27 g/mol. Its IUPAC name is 2-benzyl-3-oxopiperidine-4-carbonitrile.

Molecular Properties

Compound Name2-benzyl-3-oxopiperidine-4-carbonitrile
PubChem CID156632380
Molecular FormulaC13H14N2O
Molecular Weight214.27 g/mol
Exact Mass214.11
IUPAC Name2-benzyl-3-oxopiperidine-4-carbonitrile
SMILESN#CC1CCNC(Cc2ccccc2)C1=O
InChIInChI=1S/C13H14N2O/c14-9-11-6-7-15-12(13(11)16)8-10-4-2-1-3-5-10/h1-5,11-12,15H,6-8H2
InChIKeyIFCSVLSAXQNPQN-UHFFFAOYSA-N
XLogP1.30
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

Analyze 2-benzyl-3-oxopiperidine-4-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

3-benzyl-1,4-diazepan-2-one
CID 78068532
(5S)-5-benzylpyrrolidine-2,4-dione
CID 82404721
3-benzylpyrrolidine-2-carboxylic acid
CID 14754197
(2S)-2-benzylazetidine;molecular hydrogen
CID 145023089
(5S)-5-benzylimidazolidin-4-one
CID 174267947
1-benzyl-2-ethyl-3-oxopiperidine-4-carbonitrile
CID 83851093
6-benzylpiperazine-2,3,5-trione
CID 14446168
(5S)-5-(phenyl(113C)methyl)imidazolidine-2,4-dione
CID 53360215
(3S,6S)-3-benzyl-6-(hydroxymethyl)piperazine-2,5-dione
CID 6951076
(3R)-3-benzylpiperazine-2,5-dione
CID 928691
5-benzyl-N-cyclohexyl-2,4-dioxopyrrolidine-3-carboxamide
CID 90901292
4-[(2-benzyl-5-oxo-1,2-dihydropyrrol-3-yl)oxymethyl]benzonitrile
CID 137492025

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-oxopiperidine-4-carbonitrile?
The IUPAC name of 2-benzyl-3-oxopiperidine-4-carbonitrile (CID 156632380) is 2-benzyl-3-oxopiperidine-4-carbonitrile.
What is the SMILES notation for 2-benzyl-3-oxopiperidine-4-carbonitrile?
The canonical SMILES for 2-benzyl-3-oxopiperidine-4-carbonitrile is N#CC1CCNC(Cc2ccccc2)C1=O.
What is the InChIKey of 2-benzyl-3-oxopiperidine-4-carbonitrile?
The InChIKey is IFCSVLSAXQNPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O/c14-9-11-6-7-15-12(13(11)16)8-10-4-2-1-3-5-10/h1-5,11-12,15H,6-8H2.
What are the key properties of 2-benzyl-3-oxopiperidine-4-carbonitrile?
2-benzyl-3-oxopiperidine-4-carbonitrile has a molecular weight of 214.27 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-oxopiperidine-4-carbonitrile is sourced from PubChem (CID 156632380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).