(2S)-2-hydroxyhex-5-enenitrile

C6H9NO — CID 46222528

IUPAC(2S)-2-hydroxyhex-5-enenitrile
SMILESC=CCC[C@H](O)C#N
InChIInChI=1S/C6H9NO/c1-2-3-4-6(8)5-7/h2,6,8H,1,3-4H2/t6-/m0/s1
InChIKeyXABRSSBCRXNZEW-LURJTMIESA-N
MW111.14 g/mol
LogP0.84
Rot. Bonds3

About (2S)-2-hydroxyhex-5-enenitrile

(2S)-2-hydroxyhex-5-enenitrile (PubChem CID 46222528) has the molecular formula C6H9NO and a molecular weight of 111.14 g/mol. Its IUPAC name is (2S)-2-hydroxyhex-5-enenitrile.

Molecular Properties

Compound Name(2S)-2-hydroxyhex-5-enenitrile
PubChem CID46222528
Molecular FormulaC6H9NO
Molecular Weight111.14 g/mol
Exact Mass111.07
IUPAC Name(2S)-2-hydroxyhex-5-enenitrile
SMILESC=CCC[C@H](O)C#N
InChIInChI=1S/C6H9NO/c1-2-3-4-6(8)5-7/h2,6,8H,1,3-4H2/t6-/m0/s1
InChIKeyXABRSSBCRXNZEW-LURJTMIESA-N
XLogP0.84
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.14
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-2-hydroxyhex-5-enenitrile 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-hydroxyhex-5-enenitrile?
The IUPAC name of (2S)-2-hydroxyhex-5-enenitrile (CID 46222528) is (2S)-2-hydroxyhex-5-enenitrile.
What is the SMILES notation for (2S)-2-hydroxyhex-5-enenitrile?
The canonical SMILES for (2S)-2-hydroxyhex-5-enenitrile is C=CCC[C@H](O)C#N.
What is the InChIKey of (2S)-2-hydroxyhex-5-enenitrile?
The InChIKey is XABRSSBCRXNZEW-LURJTMIESA-N. The full InChI is InChI=1S/C6H9NO/c1-2-3-4-6(8)5-7/h2,6,8H,1,3-4H2/t6-/m0/s1.
What are the key properties of (2S)-2-hydroxyhex-5-enenitrile?
(2S)-2-hydroxyhex-5-enenitrile has a molecular weight of 111.14 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxyhex-5-enenitrile is sourced from PubChem (CID 46222528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).