2-(3-hydroxybut-2-enylidene)propanedinitrile

C7H6N2O — CID 71439504

IUPAC2-(3-hydroxybut-2-enylidene)propanedinitrile
SMILESCC(O)=CC=C(C#N)C#N
InChIInChI=1S/C7H6N2O/c1-6(10)2-3-7(4-8)5-9/h2-3,10H,1H3
InChIKeyYDVWJVCPTYLWCQ-UHFFFAOYSA-N
MW134.14 g/mol
LogP1.42
Rot. Bonds1

About 2-(3-hydroxybut-2-enylidene)propanedinitrile

2-(3-hydroxybut-2-enylidene)propanedinitrile (PubChem CID 71439504) has the molecular formula C7H6N2O and a molecular weight of 134.14 g/mol. Its IUPAC name is 2-(3-hydroxybut-2-enylidene)propanedinitrile.

Molecular Properties

Compound Name2-(3-hydroxybut-2-enylidene)propanedinitrile
PubChem CID71439504
Molecular FormulaC7H6N2O
Molecular Weight134.14 g/mol
Exact Mass134.05
IUPAC Name2-(3-hydroxybut-2-enylidene)propanedinitrile
SMILESCC(O)=CC=C(C#N)C#N
InChIInChI=1S/C7H6N2O/c1-6(10)2-3-7(4-8)5-9/h2-3,10H,1H3
InChIKeyYDVWJVCPTYLWCQ-UHFFFAOYSA-N
XLogP1.42
TPSA67.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.14
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxybut-2-enylidene)propanedinitrile?
The IUPAC name of 2-(3-hydroxybut-2-enylidene)propanedinitrile (CID 71439504) is 2-(3-hydroxybut-2-enylidene)propanedinitrile.
What is the SMILES notation for 2-(3-hydroxybut-2-enylidene)propanedinitrile?
The canonical SMILES for 2-(3-hydroxybut-2-enylidene)propanedinitrile is CC(O)=CC=C(C#N)C#N.
What is the InChIKey of 2-(3-hydroxybut-2-enylidene)propanedinitrile?
The InChIKey is YDVWJVCPTYLWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O/c1-6(10)2-3-7(4-8)5-9/h2-3,10H,1H3.
What are the key properties of 2-(3-hydroxybut-2-enylidene)propanedinitrile?
2-(3-hydroxybut-2-enylidene)propanedinitrile has a molecular weight of 134.14 g/mol, XLogP of 1.42, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxybut-2-enylidene)propanedinitrile is sourced from PubChem (CID 71439504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).