1-acetyl-4-oxopiperidine-3-carbonitrile

C8H10N2O2 — CID 19093042

IUPAC1-acetyl-4-oxopiperidine-3-carbonitrile
SMILESCC(=O)N1CCC(=O)C(C#N)C1
InChIInChI=1S/C8H10N2O2/c1-6(11)10-3-2-8(12)7(4-9)5-10/h7H,2-3,5H2,1H3
InChIKeyIDCVNELUFGZLKO-UHFFFAOYSA-N
MW166.18 g/mol
LogP-0.05
Rot. Bonds

About 1-acetyl-4-oxopiperidine-3-carbonitrile

1-acetyl-4-oxopiperidine-3-carbonitrile (PubChem CID 19093042) has the molecular formula C8H10N2O2 and a molecular weight of 166.18 g/mol. Its IUPAC name is 1-acetyl-4-oxopiperidine-3-carbonitrile.

Molecular Properties

Compound Name1-acetyl-4-oxopiperidine-3-carbonitrile
PubChem CID19093042
Molecular FormulaC8H10N2O2
Molecular Weight166.18 g/mol
Exact Mass166.07
IUPAC Name1-acetyl-4-oxopiperidine-3-carbonitrile
SMILESCC(=O)N1CCC(=O)C(C#N)C1
InChIInChI=1S/C8H10N2O2/c1-6(11)10-3-2-8(12)7(4-9)5-10/h7H,2-3,5H2,1H3
InChIKeyIDCVNELUFGZLKO-UHFFFAOYSA-N
XLogP-0.05
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-acetyl-4-oxopiperidine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-4-oxopiperidine-3-carbonitrile?
The IUPAC name of 1-acetyl-4-oxopiperidine-3-carbonitrile (CID 19093042) is 1-acetyl-4-oxopiperidine-3-carbonitrile.
What is the SMILES notation for 1-acetyl-4-oxopiperidine-3-carbonitrile?
The canonical SMILES for 1-acetyl-4-oxopiperidine-3-carbonitrile is CC(=O)N1CCC(=O)C(C#N)C1.
What is the InChIKey of 1-acetyl-4-oxopiperidine-3-carbonitrile?
The InChIKey is IDCVNELUFGZLKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2/c1-6(11)10-3-2-8(12)7(4-9)5-10/h7H,2-3,5H2,1H3.
What are the key properties of 1-acetyl-4-oxopiperidine-3-carbonitrile?
1-acetyl-4-oxopiperidine-3-carbonitrile has a molecular weight of 166.18 g/mol, XLogP of -0.05, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-4-oxopiperidine-3-carbonitrile is sourced from PubChem (CID 19093042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).