2-hydroxybut-3-enenitrile

C4H5NO — CID 22060

IUPAC2-hydroxybut-3-enenitrile
SMILESC=CC(O)C#N
InChIInChI=1S/C4H5NO/c1-2-4(6)3-5/h2,4,6H,1H2
InChIKeyWKFMHXZXCCJSJK-UHFFFAOYSA-N
MW83.09 g/mol
LogP0.06
Rot. Bonds1

About 2-hydroxybut-3-enenitrile

2-hydroxybut-3-enenitrile (PubChem CID 22060) has the molecular formula C4H5NO and a molecular weight of 83.09 g/mol. Its IUPAC name is 2-hydroxybut-3-enenitrile.

Molecular Properties

Compound Name2-hydroxybut-3-enenitrile
PubChem CID22060
Molecular FormulaC4H5NO
Molecular Weight83.09 g/mol
Exact Mass83.04
IUPAC Name2-hydroxybut-3-enenitrile
SMILESC=CC(O)C#N
InChIInChI=1S/C4H5NO/c1-2-4(6)3-5/h2,4,6H,1H2
InChIKeyWKFMHXZXCCJSJK-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': 'cyanohydrins', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-Hydroxy-4-pentenenitrile
CID 91586
Crambene
CID 10654175
(R,E)-2-Hydroxy-3-pentenenitrile
CID 11137099
(2S,3E)-2-hydroxypent-3-enenitrile
CID 10909491
3-Hydroxypent-4-ene nitrile
CID 54179979
(2S)-2-hydroxybut-3-enenitrile
CID 11115982
CID 245627
CID 245627
2-Hydroxypent-3-enenitrile
CID 5949985
(r)-2-Hydroxy-3-pentenenitrile
CID 53648315
(2r)-2-Hydroxybut-3-enenitrile
CID 13670185
(2S)-2-hydroxypent-3-enenitrile
CID 90843252
But-3-en-2-ol cyanide
CID 161161961

Frequently Asked Questions

What is the IUPAC name of 2-hydroxybut-3-enenitrile?
The IUPAC name of 2-hydroxybut-3-enenitrile (CID 22060) is 2-hydroxybut-3-enenitrile.
What is the SMILES notation for 2-hydroxybut-3-enenitrile?
The canonical SMILES for 2-hydroxybut-3-enenitrile is C=CC(O)C#N.
What is the InChIKey of 2-hydroxybut-3-enenitrile?
The InChIKey is WKFMHXZXCCJSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5NO/c1-2-4(6)3-5/h2,4,6H,1H2.
What are the key properties of 2-hydroxybut-3-enenitrile?
2-hydroxybut-3-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 2-hydroxybut-3-enenitrile is sourced from PubChem (CID 22060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).