4-formyl-2-methylidenehexa-3,5-dienenitrile

C8H7NO — CID 123438657

IUPAC4-formyl-2-methylidenehexa-3,5-dienenitrile
SMILESC=CC(C=O)=CC(=C)C#N
InChIInChI=1S/C8H7NO/c1-3-8(6-10)4-7(2)5-9/h3-4,6H,1-2H2
InChIKeyPRBALZZBJGGODL-UHFFFAOYSA-N
MW133.15 g/mol
LogP1.38
Rot. Bonds3

About 4-formyl-2-methylidenehexa-3,5-dienenitrile

4-formyl-2-methylidenehexa-3,5-dienenitrile (PubChem CID 123438657) has the molecular formula C8H7NO and a molecular weight of 133.15 g/mol. Its IUPAC name is 4-formyl-2-methylidenehexa-3,5-dienenitrile.

Molecular Properties

Compound Name4-formyl-2-methylidenehexa-3,5-dienenitrile
PubChem CID123438657
Molecular FormulaC8H7NO
Molecular Weight133.15 g/mol
Exact Mass133.05
IUPAC Name4-formyl-2-methylidenehexa-3,5-dienenitrile
SMILESC=CC(C=O)=CC(=C)C#N
InChIInChI=1S/C8H7NO/c1-3-8(6-10)4-7(2)5-9/h3-4,6H,1-2H2
InChIKeyPRBALZZBJGGODL-UHFFFAOYSA-N
XLogP1.38
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.15
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-formyl-2-methylidenehexa-3,5-dienenitrile?
The IUPAC name of 4-formyl-2-methylidenehexa-3,5-dienenitrile (CID 123438657) is 4-formyl-2-methylidenehexa-3,5-dienenitrile.
What is the SMILES notation for 4-formyl-2-methylidenehexa-3,5-dienenitrile?
The canonical SMILES for 4-formyl-2-methylidenehexa-3,5-dienenitrile is C=CC(C=O)=CC(=C)C#N.
What is the InChIKey of 4-formyl-2-methylidenehexa-3,5-dienenitrile?
The InChIKey is PRBALZZBJGGODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO/c1-3-8(6-10)4-7(2)5-9/h3-4,6H,1-2H2.
What are the key properties of 4-formyl-2-methylidenehexa-3,5-dienenitrile?
4-formyl-2-methylidenehexa-3,5-dienenitrile has a molecular weight of 133.15 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-formyl-2-methylidenehexa-3,5-dienenitrile is sourced from PubChem (CID 123438657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).