(2S)-2-hydroxybut-3-enenitrile

C4H5NO — CID 11115982

IUPAC(2S)-2-hydroxybut-3-enenitrile
SMILESC=C[C@H](O)C#N
InChIInChI=1S/C4H5NO/c1-2-4(6)3-5/h2,4,6H,1H2/t4-/m0/s1
InChIKeyWKFMHXZXCCJSJK-BYPYZUCNSA-N
MW83.09 g/mol
LogP0.06
Rot. Bonds1

About (2S)-2-hydroxybut-3-enenitrile

(2S)-2-hydroxybut-3-enenitrile (PubChem CID 11115982) has the molecular formula C4H5NO and a molecular weight of 83.09 g/mol. Its IUPAC name is (2S)-2-hydroxybut-3-enenitrile.

Molecular Properties

Compound Name(2S)-2-hydroxybut-3-enenitrile
PubChem CID11115982
Molecular FormulaC4H5NO
Molecular Weight83.09 g/mol
Exact Mass83.04
IUPAC Name(2S)-2-hydroxybut-3-enenitrile
SMILESC=C[C@H](O)C#N
InChIInChI=1S/C4H5NO/c1-2-4(6)3-5/h2,4,6H,1H2/t4-/m0/s1
InChIKeyWKFMHXZXCCJSJK-BYPYZUCNSA-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

deca-1,9-dien-4,6-diyne-3,8-diol
CID 10583112
2-hydroxy-3-oxopropanenitrile
CID 173038351
hexakis(prop-2-ene-1,1-diol);zinc;hydrate
CID 177286598
(3R)-3-hydroxypent-4-enenitrile
CID 54179979
2-cyanobut-3-enoic acid
CID 22446665
(2S,3S)-2,3-dihydroxybutanedinitrile
CID 102473790
(4S)-hexa-1,5-diene-3,4-diol
CID 15562511
2-hydroxypropanedinitrile
CID 22753628
buta-1,3-diene;2-methylbut-3-enenitrile
CID 160597489
(2R)-2-hydroxyhept-6-enenitrile
CID 10654227
(2R)-2-hydroxy-3-prop-2-enoxypropanenitrile
CID 101034532
2-nitrosobut-3-enenitrile
CID 173347900

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxybut-3-enenitrile?
The IUPAC name of (2S)-2-hydroxybut-3-enenitrile (CID 11115982) is (2S)-2-hydroxybut-3-enenitrile.
What is the SMILES notation for (2S)-2-hydroxybut-3-enenitrile?
The canonical SMILES for (2S)-2-hydroxybut-3-enenitrile is C=C[C@H](O)C#N.
What is the InChIKey of (2S)-2-hydroxybut-3-enenitrile?
The InChIKey is WKFMHXZXCCJSJK-BYPYZUCNSA-N. The full InChI is InChI=1S/C4H5NO/c1-2-4(6)3-5/h2,4,6H,1H2/t4-/m0/s1.
What are the key properties of (2S)-2-hydroxybut-3-enenitrile?
(2S)-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 (2S)-2-hydroxybut-3-enenitrile is sourced from PubChem (CID 11115982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).