4-hydroxybut-2-enenitrile

C4H5NO — CID 54060494

IUPAC4-hydroxybut-2-enenitrile
SMILESN#CC=CCO
InChIInChI=1S/C4H5NO/c5-3-1-2-4-6/h1-2,6H,4H2
InChIKeyLZJDCFUZEZQGQR-UHFFFAOYSA-N
MW83.09 g/mol
LogP0.06
Rot. Bonds1

About 4-hydroxybut-2-enenitrile

4-hydroxybut-2-enenitrile (PubChem CID 54060494) has the molecular formula C4H5NO and a molecular weight of 83.09 g/mol. Its IUPAC name is 4-hydroxybut-2-enenitrile.

Molecular Properties

Compound Name4-hydroxybut-2-enenitrile
PubChem CID54060494
Molecular FormulaC4H5NO
Molecular Weight83.09 g/mol
Exact Mass83.04
IUPAC Name4-hydroxybut-2-enenitrile
SMILESN#CC=CCO
InChIInChI=1S/C4H5NO/c5-3-1-2-4-6/h1-2,6H,4H2
InChIKeyLZJDCFUZEZQGQR-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxybut-2-enenitrile?
The IUPAC name of 4-hydroxybut-2-enenitrile (CID 54060494) is 4-hydroxybut-2-enenitrile.
What is the SMILES notation for 4-hydroxybut-2-enenitrile?
The canonical SMILES for 4-hydroxybut-2-enenitrile is N#CC=CCO.
What is the InChIKey of 4-hydroxybut-2-enenitrile?
The InChIKey is LZJDCFUZEZQGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5NO/c5-3-1-2-4-6/h1-2,6H,4H2.
What are the key properties of 4-hydroxybut-2-enenitrile?
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 4-hydroxybut-2-enenitrile is sourced from PubChem (CID 54060494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).