(E)-2-(hydroxymethyl)but-2-enenitrile

C5H7NO — CID 14266421

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

About (E)-2-(hydroxymethyl)but-2-enenitrile

(E)-2-(hydroxymethyl)but-2-enenitrile (PubChem CID 14266421) has the molecular formula C5H7NO and a molecular weight of 97.12 g/mol. Its IUPAC name is (E)-2-(hydroxymethyl)but-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(hydroxymethyl)but-2-enenitrile
PubChem CID14266421
Molecular FormulaC5H7NO
Molecular Weight97.12 g/mol
Exact Mass97.05
IUPAC Name(E)-2-(hydroxymethyl)but-2-enenitrile
SMILESC/C=C(\C#N)CO
InChIInChI=1S/C5H7NO/c1-2-5(3-6)4-7/h2,7H,4H2,1H3/b5-2+
InChIKeyKVPZUICDNYJQMU-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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Frequently Asked Questions

What is the IUPAC name of (E)-2-(hydroxymethyl)but-2-enenitrile?
The IUPAC name of (E)-2-(hydroxymethyl)but-2-enenitrile (CID 14266421) is (E)-2-(hydroxymethyl)but-2-enenitrile.
What is the SMILES notation for (E)-2-(hydroxymethyl)but-2-enenitrile?
The canonical SMILES for (E)-2-(hydroxymethyl)but-2-enenitrile is C/C=C(\C#N)CO.
What is the InChIKey of (E)-2-(hydroxymethyl)but-2-enenitrile?
The InChIKey is KVPZUICDNYJQMU-GORDUTHDSA-N. The full InChI is InChI=1S/C5H7NO/c1-2-5(3-6)4-7/h2,7H,4H2,1H3/b5-2+.
What are the key properties of (E)-2-(hydroxymethyl)but-2-enenitrile?
(E)-2-(hydroxymethyl)but-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)-2-(hydroxymethyl)but-2-enenitrile is sourced from PubChem (CID 14266421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).