(E)-4-hydroxy-3-methoxybut-3-enenitrile

C5H7NO2 — CID 84762048

IUPAC(E)-4-hydroxy-3-methoxybut-3-enenitrile
SMILESCO/C(=C/O)CC#N
InChIInChI=1S/C5H7NO2/c1-8-5(4-7)2-3-6/h4,7H,2H2,1H3/b5-4+
InChIKeyZFAIIIACDATFHL-SNAWJCMRSA-N
MW113.12 g/mol
LogP0.95
Rot. Bonds2

About (E)-4-hydroxy-3-methoxybut-3-enenitrile

(E)-4-hydroxy-3-methoxybut-3-enenitrile (PubChem CID 84762048) has the molecular formula C5H7NO2 and a molecular weight of 113.12 g/mol. Its IUPAC name is (E)-4-hydroxy-3-methoxybut-3-enenitrile.

Molecular Properties

Compound Name(E)-4-hydroxy-3-methoxybut-3-enenitrile
PubChem CID84762048
Molecular FormulaC5H7NO2
Molecular Weight113.12 g/mol
Exact Mass113.05
IUPAC Name(E)-4-hydroxy-3-methoxybut-3-enenitrile
SMILESCO/C(=C/O)CC#N
InChIInChI=1S/C5H7NO2/c1-8-5(4-7)2-3-6/h4,7H,2H2,1H3/b5-4+
InChIKeyZFAIIIACDATFHL-SNAWJCMRSA-N
XLogP0.95
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.12
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-hydroxy-3-methoxybut-3-enenitrile?
The IUPAC name of (E)-4-hydroxy-3-methoxybut-3-enenitrile (CID 84762048) is (E)-4-hydroxy-3-methoxybut-3-enenitrile.
What is the SMILES notation for (E)-4-hydroxy-3-methoxybut-3-enenitrile?
The canonical SMILES for (E)-4-hydroxy-3-methoxybut-3-enenitrile is CO/C(=C/O)CC#N.
What is the InChIKey of (E)-4-hydroxy-3-methoxybut-3-enenitrile?
The InChIKey is ZFAIIIACDATFHL-SNAWJCMRSA-N. The full InChI is InChI=1S/C5H7NO2/c1-8-5(4-7)2-3-6/h4,7H,2H2,1H3/b5-4+.
What are the key properties of (E)-4-hydroxy-3-methoxybut-3-enenitrile?
(E)-4-hydroxy-3-methoxybut-3-enenitrile has a molecular weight of 113.12 g/mol, XLogP of 0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-hydroxy-3-methoxybut-3-enenitrile is sourced from PubChem (CID 84762048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).