2-ethenyl-2-hydroxy-4-methylpentanenitrile

C8H13NO — CID 23317072

IUPAC2-ethenyl-2-hydroxy-4-methylpentanenitrile
SMILESC=CC(O)(C#N)CC(C)C
InChIInChI=1S/C8H13NO/c1-4-8(10,6-9)5-7(2)3/h4,7,10H,1,5H2,2-3H3
InChIKeyYJXNIASZRWBJMT-UHFFFAOYSA-N
MW139.20 g/mol
LogP1.47
Rot. Bonds3

About 2-ethenyl-2-hydroxy-4-methylpentanenitrile

2-ethenyl-2-hydroxy-4-methylpentanenitrile (PubChem CID 23317072) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is 2-ethenyl-2-hydroxy-4-methylpentanenitrile.

Molecular Properties

Compound Name2-ethenyl-2-hydroxy-4-methylpentanenitrile
PubChem CID23317072
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name2-ethenyl-2-hydroxy-4-methylpentanenitrile
SMILESC=CC(O)(C#N)CC(C)C
InChIInChI=1S/C8H13NO/c1-4-8(10,6-9)5-7(2)3/h4,7,10H,1,5H2,2-3H3
InChIKeyYJXNIASZRWBJMT-UHFFFAOYSA-N
XLogP1.47
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 51.47
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 2-ethenyl-2-hydroxy-4-methylpentanenitrile 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-ethenyl-2-hydroxy-4-methylpentanenitrile?
The IUPAC name of 2-ethenyl-2-hydroxy-4-methylpentanenitrile (CID 23317072) is 2-ethenyl-2-hydroxy-4-methylpentanenitrile.
What is the SMILES notation for 2-ethenyl-2-hydroxy-4-methylpentanenitrile?
The canonical SMILES for 2-ethenyl-2-hydroxy-4-methylpentanenitrile is C=CC(O)(C#N)CC(C)C.
What is the InChIKey of 2-ethenyl-2-hydroxy-4-methylpentanenitrile?
The InChIKey is YJXNIASZRWBJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO/c1-4-8(10,6-9)5-7(2)3/h4,7,10H,1,5H2,2-3H3.
What are the key properties of 2-ethenyl-2-hydroxy-4-methylpentanenitrile?
2-ethenyl-2-hydroxy-4-methylpentanenitrile has a molecular weight of 139.20 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-2-hydroxy-4-methylpentanenitrile is sourced from PubChem (CID 23317072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).