2-(hydroxymethylidene)propanedinitrile

C4H2N2O — CID 11105312

IUPAC2-(hydroxymethylidene)propanedinitrile
SMILESN#CC(C#N)=CO
InChIInChI=1S/C4H2N2O/c5-1-4(2-6)3-7/h3,7H
InChIKeyUJZZVSAWCJLFPA-UHFFFAOYSA-N
MW94.07 g/mol
LogP0.48
Rot. Bonds

About 2-(hydroxymethylidene)propanedinitrile

2-(hydroxymethylidene)propanedinitrile (PubChem CID 11105312) has the molecular formula C4H2N2O and a molecular weight of 94.07 g/mol. Its IUPAC name is 2-(hydroxymethylidene)propanedinitrile.

Molecular Properties

Compound Name2-(hydroxymethylidene)propanedinitrile
PubChem CID11105312
Molecular FormulaC4H2N2O
Molecular Weight94.07 g/mol
Exact Mass94.02
IUPAC Name2-(hydroxymethylidene)propanedinitrile
SMILESN#CC(C#N)=CO
InChIInChI=1S/C4H2N2O/c5-1-4(2-6)3-7/h3,7H
InChIKeyUJZZVSAWCJLFPA-UHFFFAOYSA-N
XLogP0.48
TPSA67.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50094.07
LogP ≤ 50.48
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethylidene)propanedinitrile?
The IUPAC name of 2-(hydroxymethylidene)propanedinitrile (CID 11105312) is 2-(hydroxymethylidene)propanedinitrile.
What is the SMILES notation for 2-(hydroxymethylidene)propanedinitrile?
The canonical SMILES for 2-(hydroxymethylidene)propanedinitrile is N#CC(C#N)=CO.
What is the InChIKey of 2-(hydroxymethylidene)propanedinitrile?
The InChIKey is UJZZVSAWCJLFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2N2O/c5-1-4(2-6)3-7/h3,7H.
What are the key properties of 2-(hydroxymethylidene)propanedinitrile?
2-(hydroxymethylidene)propanedinitrile has a molecular weight of 94.07 g/mol, XLogP of 0.48, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethylidene)propanedinitrile is sourced from PubChem (CID 11105312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).