2-[(E)-4-hydroxybut-2-enyl]propanedinitrile

C7H8N2O — CID 130128364

IUPAC2-[(E)-4-hydroxybut-2-enyl]propanedinitrile
SMILESN#CC(C#N)C/C=C/CO
InChIInChI=1S/C7H8N2O/c8-5-7(6-9)3-1-2-4-10/h1-2,7,10H,3-4H2/b2-1+
InChIKeyLCZKLFGJVZTBGK-OWOJBTEDSA-N
MW136.15 g/mol
LogP0.59
Rot. Bonds3

About 2-[(E)-4-hydroxybut-2-enyl]propanedinitrile

2-[(E)-4-hydroxybut-2-enyl]propanedinitrile (PubChem CID 130128364) has the molecular formula C7H8N2O and a molecular weight of 136.15 g/mol. Its IUPAC name is 2-[(E)-4-hydroxybut-2-enyl]propanedinitrile.

Molecular Properties

Compound Name2-[(E)-4-hydroxybut-2-enyl]propanedinitrile
PubChem CID130128364
Molecular FormulaC7H8N2O
Molecular Weight136.15 g/mol
Exact Mass136.06
IUPAC Name2-[(E)-4-hydroxybut-2-enyl]propanedinitrile
SMILESN#CC(C#N)C/C=C/CO
InChIInChI=1S/C7H8N2O/c8-5-7(6-9)3-1-2-4-10/h1-2,7,10H,3-4H2/b2-1+
InChIKeyLCZKLFGJVZTBGK-OWOJBTEDSA-N
XLogP0.59
TPSA67.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.15
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-4-hydroxybut-2-enyl]propanedinitrile?
The IUPAC name of 2-[(E)-4-hydroxybut-2-enyl]propanedinitrile (CID 130128364) is 2-[(E)-4-hydroxybut-2-enyl]propanedinitrile.
What is the SMILES notation for 2-[(E)-4-hydroxybut-2-enyl]propanedinitrile?
The canonical SMILES for 2-[(E)-4-hydroxybut-2-enyl]propanedinitrile is N#CC(C#N)C/C=C/CO.
What is the InChIKey of 2-[(E)-4-hydroxybut-2-enyl]propanedinitrile?
The InChIKey is LCZKLFGJVZTBGK-OWOJBTEDSA-N. The full InChI is InChI=1S/C7H8N2O/c8-5-7(6-9)3-1-2-4-10/h1-2,7,10H,3-4H2/b2-1+.
What are the key properties of 2-[(E)-4-hydroxybut-2-enyl]propanedinitrile?
2-[(E)-4-hydroxybut-2-enyl]propanedinitrile has a molecular weight of 136.15 g/mol, XLogP of 0.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-4-hydroxybut-2-enyl]propanedinitrile is sourced from PubChem (CID 130128364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).