(E)-4-hydroxy-3-methylbut-2-enenitrile

C5H7NO — CID 11789134

IUPAC(E)-4-hydroxy-3-methylbut-2-enenitrile
SMILESC/C(=C\C#N)CO
InChIInChI=1S/C5H7NO/c1-5(4-7)2-3-6/h2,7H,4H2,1H3/b5-2+
InChIKeyGHPGITQMELQBMK-GORDUTHDSA-N
MW97.12 g/mol
LogP0.45
Rot. Bonds1

About (E)-4-hydroxy-3-methylbut-2-enenitrile

(E)-4-hydroxy-3-methylbut-2-enenitrile (PubChem CID 11789134) has the molecular formula C5H7NO and a molecular weight of 97.12 g/mol. Its IUPAC name is (E)-4-hydroxy-3-methylbut-2-enenitrile.

Molecular Properties

Compound Name(E)-4-hydroxy-3-methylbut-2-enenitrile
PubChem CID11789134
Molecular FormulaC5H7NO
Molecular Weight97.12 g/mol
Exact Mass97.05
IUPAC Name(E)-4-hydroxy-3-methylbut-2-enenitrile
SMILESC/C(=C\C#N)CO
InChIInChI=1S/C5H7NO/c1-5(4-7)2-3-6/h2,7H,4H2,1H3/b5-2+
InChIKeyGHPGITQMELQBMK-GORDUTHDSA-N
XLogP0.45
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50097.12
LogP ≤ 50.45
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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Related Compounds

4-Hydroxy-3-(hydroxymethyl)but-2-enenitrile
CID 5316227
4-Hydroxy-2-butenenitrile
CID 11115981
2-(Hydroxymethyl)but-2-enenitrile
CID 21772369
2-(Hydroxymethyl)acrylonitrile
CID 13651872
1-Cyano-2-methylprop-1-ene-3-ol
CID 53838813
(E)-2-(hydroxymethyl)pent-2-enenitrile
CID 10877073
(E)-2-(hydroxymethyl)but-2-enenitrile
CID 14266421
(Z)-4-hydroxy-2-methylbut-2-enenitrile
CID 14266431
4-Hydroxybut-2-enenitrile
CID 11693896
(Z)-4-hydroxy-3-methylbut-2-enenitrile
CID 12848400
CID 54015928
CID 54015928
CID 54060494
CID 54060494

Frequently Asked Questions

What is the IUPAC name of (E)-4-hydroxy-3-methylbut-2-enenitrile?
The IUPAC name of (E)-4-hydroxy-3-methylbut-2-enenitrile (CID 11789134) is (E)-4-hydroxy-3-methylbut-2-enenitrile.
What is the SMILES notation for (E)-4-hydroxy-3-methylbut-2-enenitrile?
The canonical SMILES for (E)-4-hydroxy-3-methylbut-2-enenitrile is C/C(=C\C#N)CO.
What is the InChIKey of (E)-4-hydroxy-3-methylbut-2-enenitrile?
The InChIKey is GHPGITQMELQBMK-GORDUTHDSA-N. The full InChI is InChI=1S/C5H7NO/c1-5(4-7)2-3-6/h2,7H,4H2,1H3/b5-2+.
What are the key properties of (E)-4-hydroxy-3-methylbut-2-enenitrile?
(E)-4-hydroxy-3-methylbut-2-enenitrile has a molecular weight of 97.12 g/mol, XLogP of 0.45, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-hydroxy-3-methylbut-2-enenitrile is sourced from PubChem (CID 11789134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).