2-ethenyl-2-formylpropanedinitrile

C6H4N2O — CID 175538438

IUPAC2-ethenyl-2-formylpropanedinitrile
SMILESC=CC(C#N)(C#N)C=O
InChIInChI=1S/C6H4N2O/c1-2-6(3-7,4-8)5-9/h2,5H,1H2
InChIKeyKGJACXJWLAUFRG-UHFFFAOYSA-N
MW120.11 g/mol
LogP0.40
Rot. Bonds2

About 2-ethenyl-2-formylpropanedinitrile

2-ethenyl-2-formylpropanedinitrile (PubChem CID 175538438) has the molecular formula C6H4N2O and a molecular weight of 120.11 g/mol. Its IUPAC name is 2-ethenyl-2-formylpropanedinitrile.

Molecular Properties

Compound Name2-ethenyl-2-formylpropanedinitrile
PubChem CID175538438
Molecular FormulaC6H4N2O
Molecular Weight120.11 g/mol
Exact Mass120.03
IUPAC Name2-ethenyl-2-formylpropanedinitrile
SMILESC=CC(C#N)(C#N)C=O
InChIInChI=1S/C6H4N2O/c1-2-6(3-7,4-8)5-9/h2,5H,1H2
InChIKeyKGJACXJWLAUFRG-UHFFFAOYSA-N
XLogP0.40
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.11
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-2-formylpropanedinitrile?
The IUPAC name of 2-ethenyl-2-formylpropanedinitrile (CID 175538438) is 2-ethenyl-2-formylpropanedinitrile.
What is the SMILES notation for 2-ethenyl-2-formylpropanedinitrile?
The canonical SMILES for 2-ethenyl-2-formylpropanedinitrile is C=CC(C#N)(C#N)C=O.
What is the InChIKey of 2-ethenyl-2-formylpropanedinitrile?
The InChIKey is KGJACXJWLAUFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N2O/c1-2-6(3-7,4-8)5-9/h2,5H,1H2.
What are the key properties of 2-ethenyl-2-formylpropanedinitrile?
2-ethenyl-2-formylpropanedinitrile has a molecular weight of 120.11 g/mol, XLogP of 0.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-2-formylpropanedinitrile is sourced from PubChem (CID 175538438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).