3-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropanenitrile

C9H16N2O — CID 62372777

IUPAC3-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropanenitrile
SMILESCC(C#N)CN1CCC(CO)C1
InChIInChI=1S/C9H16N2O/c1-8(4-10)5-11-3-2-9(6-11)7-12/h8-9,12H,2-3,5-7H2,1H3
InChIKeyQSYKQHFPJHJEAR-UHFFFAOYSA-N
MW168.24 g/mol
LogP0.46
Rot. Bonds3

About 3-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropanenitrile

3-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropanenitrile (PubChem CID 62372777) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 3-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropanenitrile
PubChem CID62372777
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name3-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropanenitrile
SMILESCC(C#N)CN1CCC(CO)C1
InChIInChI=1S/C9H16N2O/c1-8(4-10)5-11-3-2-9(6-11)7-12/h8-9,12H,2-3,5-7H2,1H3
InChIKeyQSYKQHFPJHJEAR-UHFFFAOYSA-N
XLogP0.46
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropanenitrile 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 3-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropanenitrile?
The IUPAC name of 3-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropanenitrile (CID 62372777) is 3-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropanenitrile.
What is the SMILES notation for 3-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropanenitrile?
The canonical SMILES for 3-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropanenitrile is CC(C#N)CN1CCC(CO)C1.
What is the InChIKey of 3-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropanenitrile?
The InChIKey is QSYKQHFPJHJEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-8(4-10)5-11-3-2-9(6-11)7-12/h8-9,12H,2-3,5-7H2,1H3.
What are the key properties of 3-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropanenitrile?
3-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropanenitrile has a molecular weight of 168.24 g/mol, XLogP of 0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropanenitrile is sourced from PubChem (CID 62372777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).