3-ethenyl-3-methyl-6-oxocyclohexa-1,4-diene-1-carbonitrile

C10H9NO — CID 44815557

IUPAC3-ethenyl-3-methyl-6-oxocyclohexa-1,4-diene-1-carbonitrile
SMILESC=CC1(C)C=CC(=O)C(C#N)=C1
InChIInChI=1S/C10H9NO/c1-3-10(2)5-4-9(12)8(6-10)7-11/h3-6H,1H2,2H3
InChIKeyLTHHOGDOYWFYTF-UHFFFAOYSA-N
MW159.19 g/mol
LogP1.77
Rot. Bonds1

About 3-ethenyl-3-methyl-6-oxocyclohexa-1,4-diene-1-carbonitrile

3-ethenyl-3-methyl-6-oxocyclohexa-1,4-diene-1-carbonitrile (PubChem CID 44815557) has the molecular formula C10H9NO and a molecular weight of 159.19 g/mol. Its IUPAC name is 3-ethenyl-3-methyl-6-oxocyclohexa-1,4-diene-1-carbonitrile.

Molecular Properties

Compound Name3-ethenyl-3-methyl-6-oxocyclohexa-1,4-diene-1-carbonitrile
PubChem CID44815557
Molecular FormulaC10H9NO
Molecular Weight159.19 g/mol
Exact Mass159.07
IUPAC Name3-ethenyl-3-methyl-6-oxocyclohexa-1,4-diene-1-carbonitrile
SMILESC=CC1(C)C=CC(=O)C(C#N)=C1
InChIInChI=1S/C10H9NO/c1-3-10(2)5-4-9(12)8(6-10)7-11/h3-6H,1H2,2H3
InChIKeyLTHHOGDOYWFYTF-UHFFFAOYSA-N
XLogP1.77
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-ethenyl-3-methyl-6-oxocyclohexa-1,4-diene-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-3-methyl-6-oxocyclohexa-1,4-diene-1-carbonitrile?
The IUPAC name of 3-ethenyl-3-methyl-6-oxocyclohexa-1,4-diene-1-carbonitrile (CID 44815557) is 3-ethenyl-3-methyl-6-oxocyclohexa-1,4-diene-1-carbonitrile.
What is the SMILES notation for 3-ethenyl-3-methyl-6-oxocyclohexa-1,4-diene-1-carbonitrile?
The canonical SMILES for 3-ethenyl-3-methyl-6-oxocyclohexa-1,4-diene-1-carbonitrile is C=CC1(C)C=CC(=O)C(C#N)=C1.
What is the InChIKey of 3-ethenyl-3-methyl-6-oxocyclohexa-1,4-diene-1-carbonitrile?
The InChIKey is LTHHOGDOYWFYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO/c1-3-10(2)5-4-9(12)8(6-10)7-11/h3-6H,1H2,2H3.
What are the key properties of 3-ethenyl-3-methyl-6-oxocyclohexa-1,4-diene-1-carbonitrile?
3-ethenyl-3-methyl-6-oxocyclohexa-1,4-diene-1-carbonitrile has a molecular weight of 159.19 g/mol, XLogP of 1.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-3-methyl-6-oxocyclohexa-1,4-diene-1-carbonitrile is sourced from PubChem (CID 44815557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).