2-hydroxy(113C)propanenitrile

C3H5NO — CID 11105297

IUPAC2-hydroxy(113C)propanenitrile
SMILESCC(O)[13C]#N
InChIInChI=1S/C3H5NO/c1-3(5)2-4/h3,5H,1H3/i2+1
InChIKeyWOFDVDFSGLBFAC-VQEHIDDOSA-N
MW72.07 g/mol
LogP-0.11
Rot. Bonds

About 2-hydroxy(113C)propanenitrile

2-hydroxy(113C)propanenitrile (PubChem CID 11105297) has the molecular formula C3H5NO and a molecular weight of 72.07 g/mol. Its IUPAC name is 2-hydroxy(113C)propanenitrile.

Molecular Properties

Compound Name2-hydroxy(113C)propanenitrile
PubChem CID11105297
Molecular FormulaC3H5NO
Molecular Weight72.07 g/mol
Exact Mass72.04
IUPAC Name2-hydroxy(113C)propanenitrile
SMILESCC(O)[13C]#N
InChIInChI=1S/C3H5NO/c1-3(5)2-4/h3,5H,1H3/i2+1
InChIKeyWOFDVDFSGLBFAC-VQEHIDDOSA-N
XLogP-0.11
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50072.07
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

Analyze 2-hydroxy(113C)propanenitrile 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-hydroxy(113C)propanenitrile?
The IUPAC name of 2-hydroxy(113C)propanenitrile (CID 11105297) is 2-hydroxy(113C)propanenitrile.
What is the SMILES notation for 2-hydroxy(113C)propanenitrile?
The canonical SMILES for 2-hydroxy(113C)propanenitrile is CC(O)[13C]#N.
What is the InChIKey of 2-hydroxy(113C)propanenitrile?
The InChIKey is WOFDVDFSGLBFAC-VQEHIDDOSA-N. The full InChI is InChI=1S/C3H5NO/c1-3(5)2-4/h3,5H,1H3/i2+1.
What are the key properties of 2-hydroxy(113C)propanenitrile?
2-hydroxy(113C)propanenitrile has a molecular weight of 72.07 g/mol, XLogP of -0.11, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy(113C)propanenitrile is sourced from PubChem (CID 11105297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).