(E)-4-hydroxybut-2-enenitrile

C4H5NO — CID 11115981

IUPAC(E)-4-hydroxybut-2-enenitrile
SMILESN#C/C=C/CO
InChIInChI=1S/C4H5NO/c5-3-1-2-4-6/h1-2,6H,4H2/b2-1+
InChIKeyLZJDCFUZEZQGQR-OWOJBTEDSA-N
MW83.09 g/mol
LogP0.06
Rot. Bonds1

About (E)-4-hydroxybut-2-enenitrile

(E)-4-hydroxybut-2-enenitrile (PubChem CID 11115981) has the molecular formula C4H5NO and a molecular weight of 83.09 g/mol. Its IUPAC name is (E)-4-hydroxybut-2-enenitrile.

Molecular Properties

Compound Name(E)-4-hydroxybut-2-enenitrile
PubChem CID11115981
Molecular FormulaC4H5NO
Molecular Weight83.09 g/mol
Exact Mass83.04
IUPAC Name(E)-4-hydroxybut-2-enenitrile
SMILESN#C/C=C/CO
InChIInChI=1S/C4H5NO/c5-3-1-2-4-6/h1-2,6H,4H2/b2-1+
InChIKeyLZJDCFUZEZQGQR-OWOJBTEDSA-N
XLogP0.06
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50083.09
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-4-hydroxybut-2-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 (E)-4-hydroxybut-2-enenitrile?
The IUPAC name of (E)-4-hydroxybut-2-enenitrile (CID 11115981) is (E)-4-hydroxybut-2-enenitrile.
What is the SMILES notation for (E)-4-hydroxybut-2-enenitrile?
The canonical SMILES for (E)-4-hydroxybut-2-enenitrile is N#C/C=C/CO.
What is the InChIKey of (E)-4-hydroxybut-2-enenitrile?
The InChIKey is LZJDCFUZEZQGQR-OWOJBTEDSA-N. The full InChI is InChI=1S/C4H5NO/c5-3-1-2-4-6/h1-2,6H,4H2/b2-1+.
What are the key properties of (E)-4-hydroxybut-2-enenitrile?
(E)-4-hydroxybut-2-enenitrile has a molecular weight of 83.09 g/mol, XLogP of 0.06, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-hydroxybut-2-enenitrile is sourced from PubChem (CID 11115981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).