4-hydroxy-3-(hydroxymethyl)but-2-enenitrile

C5H7NO2 — CID 5316227

IUPAC4-hydroxy-3-(hydroxymethyl)but-2-enenitrile
SMILESN#CC=C(CO)CO
InChIInChI=1S/C5H7NO2/c6-2-1-5(3-7)4-8/h1,7-8H,3-4H2
InChIKeyDIBCQZAAUOUKOX-UHFFFAOYSA-N
MW113.12 g/mol
LogP-0.58
Rot. Bonds2

About 4-hydroxy-3-(hydroxymethyl)but-2-enenitrile

4-hydroxy-3-(hydroxymethyl)but-2-enenitrile (PubChem CID 5316227) has the molecular formula C5H7NO2 and a molecular weight of 113.12 g/mol. Its IUPAC name is 4-hydroxy-3-(hydroxymethyl)but-2-enenitrile.

Molecular Properties

Compound Name4-hydroxy-3-(hydroxymethyl)but-2-enenitrile
PubChem CID5316227
Molecular FormulaC5H7NO2
Molecular Weight113.12 g/mol
Exact Mass113.05
IUPAC Name4-hydroxy-3-(hydroxymethyl)but-2-enenitrile
SMILESN#CC=C(CO)CO
InChIInChI=1S/C5H7NO2/c6-2-1-5(3-7)4-8/h1,7-8H,3-4H2
InChIKeyDIBCQZAAUOUKOX-UHFFFAOYSA-N
XLogP-0.58
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.12
LogP ≤ 5-0.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-hydroxy-3-(hydroxymethyl)but-2-enenitrile?
The IUPAC name of 4-hydroxy-3-(hydroxymethyl)but-2-enenitrile (CID 5316227) is 4-hydroxy-3-(hydroxymethyl)but-2-enenitrile.
What is the SMILES notation for 4-hydroxy-3-(hydroxymethyl)but-2-enenitrile?
The canonical SMILES for 4-hydroxy-3-(hydroxymethyl)but-2-enenitrile is N#CC=C(CO)CO.
What is the InChIKey of 4-hydroxy-3-(hydroxymethyl)but-2-enenitrile?
The InChIKey is DIBCQZAAUOUKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO2/c6-2-1-5(3-7)4-8/h1,7-8H,3-4H2.
What are the key properties of 4-hydroxy-3-(hydroxymethyl)but-2-enenitrile?
4-hydroxy-3-(hydroxymethyl)but-2-enenitrile has a molecular weight of 113.12 g/mol, XLogP of -0.58, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(hydroxymethyl)but-2-enenitrile is sourced from PubChem (CID 5316227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).