3-oxo-1-propan-2-ylpiperidine-4-carbonitrile

C9H14N2O — CID 83845868

IUPAC3-oxo-1-propan-2-ylpiperidine-4-carbonitrile
SMILESCC(C)N1CCC(C#N)C(=O)C1
InChIInChI=1S/C9H14N2O/c1-7(2)11-4-3-8(5-10)9(12)6-11/h7-8H,3-4,6H2,1-2H3
InChIKeyZPVJZEGAFPDELN-UHFFFAOYSA-N
MW166.22 g/mol
LogP0.81
Rot. Bonds1

About 3-oxo-1-propan-2-ylpiperidine-4-carbonitrile

3-oxo-1-propan-2-ylpiperidine-4-carbonitrile (PubChem CID 83845868) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 3-oxo-1-propan-2-ylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name3-oxo-1-propan-2-ylpiperidine-4-carbonitrile
PubChem CID83845868
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name3-oxo-1-propan-2-ylpiperidine-4-carbonitrile
SMILESCC(C)N1CCC(C#N)C(=O)C1
InChIInChI=1S/C9H14N2O/c1-7(2)11-4-3-8(5-10)9(12)6-11/h7-8H,3-4,6H2,1-2H3
InChIKeyZPVJZEGAFPDELN-UHFFFAOYSA-N
XLogP0.81
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-oxo-1-propan-2-ylpiperidine-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

4-oxo-1-propan-2-ylpiperidine-3-carbonitrile
CID 83845869
tert-butyl 4-cyano-3-oxopiperidine-1-carboxylate
CID 71695402
tert-butyl 4-cyano-3-oxoazepane-1-carboxylate
CID 166712780
1-cyclopropyl-4-propan-2-ylpiperazin-2-one
CID 134166310
(3R,4R)-3-hydroxy-1-propan-2-ylpiperidine-4-carbonitrile
CID 177091434
(3S)-4-amino-1-propan-2-ylpiperidine-3-carbonitrile
CID 153295477
1-propan-2-yl-4-(1-propan-2-ylpiperidin-4-yl)piperidine
CID 59059970
2-(4-propan-2-ylpiperazin-1-yl)cyclopentane-1-carbonitrile
CID 43585250
5-oxo-1-(1-propan-2-ylpiperidin-3-yl)pyrrolidine-3-carbonitrile
CID 117005786
(1-propan-2-ylpyrrolidin-3-yl)cyanamide
CID 130950441
4-(2-methylpropyl)-1-propan-2-ylpyrrolidin-3-one
CID 157112916
(3S)-3-ethynyl-1-propan-2-ylpyrrolidin-2-one
CID 175616030

Frequently Asked Questions

What is the IUPAC name of 3-oxo-1-propan-2-ylpiperidine-4-carbonitrile?
The IUPAC name of 3-oxo-1-propan-2-ylpiperidine-4-carbonitrile (CID 83845868) is 3-oxo-1-propan-2-ylpiperidine-4-carbonitrile.
What is the SMILES notation for 3-oxo-1-propan-2-ylpiperidine-4-carbonitrile?
The canonical SMILES for 3-oxo-1-propan-2-ylpiperidine-4-carbonitrile is CC(C)N1CCC(C#N)C(=O)C1.
What is the InChIKey of 3-oxo-1-propan-2-ylpiperidine-4-carbonitrile?
The InChIKey is ZPVJZEGAFPDELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c1-7(2)11-4-3-8(5-10)9(12)6-11/h7-8H,3-4,6H2,1-2H3.
What are the key properties of 3-oxo-1-propan-2-ylpiperidine-4-carbonitrile?
3-oxo-1-propan-2-ylpiperidine-4-carbonitrile has a molecular weight of 166.22 g/mol, XLogP of 0.81, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-1-propan-2-ylpiperidine-4-carbonitrile is sourced from PubChem (CID 83845868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).