2-(2-methylpropanoyl)pyrrolidine-1-carbonitrile

C9H14N2O — CID 22952722

IUPAC2-(2-methylpropanoyl)pyrrolidine-1-carbonitrile
SMILESCC(C)C(=O)C1CCCN1C#N
InChIInChI=1S/C9H14N2O/c1-7(2)9(12)8-4-3-5-11(8)6-10/h7-8H,3-5H2,1-2H3
InChIKeyJJPXJUCMPALPIX-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.16
Rot. Bonds2

About 2-(2-methylpropanoyl)pyrrolidine-1-carbonitrile

2-(2-methylpropanoyl)pyrrolidine-1-carbonitrile (PubChem CID 22952722) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 2-(2-methylpropanoyl)pyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name2-(2-methylpropanoyl)pyrrolidine-1-carbonitrile
PubChem CID22952722
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name2-(2-methylpropanoyl)pyrrolidine-1-carbonitrile
SMILESCC(C)C(=O)C1CCCN1C#N
InChIInChI=1S/C9H14N2O/c1-7(2)9(12)8-4-3-5-11(8)6-10/h7-8H,3-5H2,1-2H3
InChIKeyJJPXJUCMPALPIX-UHFFFAOYSA-N
XLogP1.16
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze 2-(2-methylpropanoyl)pyrrolidine-1-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 2-(2-methylpropanoyl)pyrrolidine-1-carbonitrile?
The IUPAC name of 2-(2-methylpropanoyl)pyrrolidine-1-carbonitrile (CID 22952722) is 2-(2-methylpropanoyl)pyrrolidine-1-carbonitrile.
What is the SMILES notation for 2-(2-methylpropanoyl)pyrrolidine-1-carbonitrile?
The canonical SMILES for 2-(2-methylpropanoyl)pyrrolidine-1-carbonitrile is CC(C)C(=O)C1CCCN1C#N.
What is the InChIKey of 2-(2-methylpropanoyl)pyrrolidine-1-carbonitrile?
The InChIKey is JJPXJUCMPALPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c1-7(2)9(12)8-4-3-5-11(8)6-10/h7-8H,3-5H2,1-2H3.
What are the key properties of 2-(2-methylpropanoyl)pyrrolidine-1-carbonitrile?
2-(2-methylpropanoyl)pyrrolidine-1-carbonitrile has a molecular weight of 166.22 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropanoyl)pyrrolidine-1-carbonitrile is sourced from PubChem (CID 22952722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).