(2S)-2-hydroxy-3-methylbutanenitrile

C5H9NO — CID 11159294

IUPAC(2S)-2-hydroxy-3-methylbutanenitrile
SMILESCC(C)[C@H](O)C#N
InChIInChI=1S/C5H9NO/c1-4(2)5(7)3-6/h4-5,7H,1-2H3/t5-/m1/s1
InChIKeyYRBPUNHOIVAUFA-RXMQYKEDSA-N
MW99.13 g/mol
LogP0.53
Rot. Bonds1

About (2S)-2-hydroxy-3-methylbutanenitrile

(2S)-2-hydroxy-3-methylbutanenitrile (PubChem CID 11159294) has the molecular formula C5H9NO and a molecular weight of 99.13 g/mol. Its IUPAC name is (2S)-2-hydroxy-3-methylbutanenitrile.

Molecular Properties

Compound Name(2S)-2-hydroxy-3-methylbutanenitrile
PubChem CID11159294
Molecular FormulaC5H9NO
Molecular Weight99.13 g/mol
Exact Mass99.07
IUPAC Name(2S)-2-hydroxy-3-methylbutanenitrile
SMILESCC(C)[C@H](O)C#N
InChIInChI=1S/C5H9NO/c1-4(2)5(7)3-6/h4-5,7H,1-2H3/t5-/m1/s1
InChIKeyYRBPUNHOIVAUFA-RXMQYKEDSA-N
XLogP0.53
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50099.13
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-2-hydroxy-3-methylbutanenitrile 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 (2S)-2-hydroxy-3-methylbutanenitrile?
The IUPAC name of (2S)-2-hydroxy-3-methylbutanenitrile (CID 11159294) is (2S)-2-hydroxy-3-methylbutanenitrile.
What is the SMILES notation for (2S)-2-hydroxy-3-methylbutanenitrile?
The canonical SMILES for (2S)-2-hydroxy-3-methylbutanenitrile is CC(C)[C@H](O)C#N.
What is the InChIKey of (2S)-2-hydroxy-3-methylbutanenitrile?
The InChIKey is YRBPUNHOIVAUFA-RXMQYKEDSA-N. The full InChI is InChI=1S/C5H9NO/c1-4(2)5(7)3-6/h4-5,7H,1-2H3/t5-/m1/s1.
What are the key properties of (2S)-2-hydroxy-3-methylbutanenitrile?
(2S)-2-hydroxy-3-methylbutanenitrile has a molecular weight of 99.13 g/mol, XLogP of 0.53, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-3-methylbutanenitrile is sourced from PubChem (CID 11159294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).