3-[(1E,3Z)-2-ethenyl-3-methylhexa-1,3-dienyl]-2-methylbenzonitrile

C17H19N — CID 166682790

IUPAC3-[(1E,3Z)-2-ethenyl-3-methylhexa-1,3-dienyl]-2-methylbenzonitrile
SMILESC=CC(=C\c1cccc(C#N)c1C)/C(C)=C\CC
InChIInChI=1S/C17H19N/c1-5-8-13(3)15(6-2)11-16-9-7-10-17(12-18)14(16)4/h6-11H,2,5H2,1,3-4H3/b13-8-,15-11+
InChIKeyPVDCDKKRQCLIDW-QMGJEZHQSA-N
MW237.35 g/mol
LogP4.79
Rot. Bonds4

About 3-[(1E,3Z)-2-ethenyl-3-methylhexa-1,3-dienyl]-2-methylbenzonitrile

3-[(1E,3Z)-2-ethenyl-3-methylhexa-1,3-dienyl]-2-methylbenzonitrile (PubChem CID 166682790) has the molecular formula C17H19N and a molecular weight of 237.35 g/mol. Its IUPAC name is 3-[(1E,3Z)-2-ethenyl-3-methylhexa-1,3-dienyl]-2-methylbenzonitrile.

Molecular Properties

Compound Name3-[(1E,3Z)-2-ethenyl-3-methylhexa-1,3-dienyl]-2-methylbenzonitrile
PubChem CID166682790
Molecular FormulaC17H19N
Molecular Weight237.35 g/mol
Exact Mass237.15
IUPAC Name3-[(1E,3Z)-2-ethenyl-3-methylhexa-1,3-dienyl]-2-methylbenzonitrile
SMILESC=CC(=C\c1cccc(C#N)c1C)/C(C)=C\CC
InChIInChI=1S/C17H19N/c1-5-8-13(3)15(6-2)11-16-9-7-10-17(12-18)14(16)4/h6-11H,2,5H2,1,3-4H3/b13-8-,15-11+
InChIKeyPVDCDKKRQCLIDW-QMGJEZHQSA-N
XLogP4.79
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-[(1E,3Z)-2-ethenyl-3-methylhexa-1,3-dienyl]-2-methylbenzonitrile with MolForge

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

Launch Full Analysis

Related Compounds

1,2,3-Trimethylbenzene
CID 10686
Isophthalonitrile
CID 12276
Phthalonitrile
CID 7042
Benzenepropanenitrile
CID 12581
3-Tolunitrile
CID 12104
2-Methylbenzonitrile
CID 10721
4-Isopropylbenzonitrile
CID 26289
2-Cyano-4'-methylbiphenyl
CID 145512
1-Naphthalenecarbonitrile
CID 6846
3,4-Dimethylbenzonitrile
CID 89884
(1,1'-Biphenyl)-4-carbonitrile, 4'-hexyl-
CID 38764
Triethylbenzene
CID 39149

Frequently Asked Questions

What is the IUPAC name of 3-[(1E,3Z)-2-ethenyl-3-methylhexa-1,3-dienyl]-2-methylbenzonitrile?
The IUPAC name of 3-[(1E,3Z)-2-ethenyl-3-methylhexa-1,3-dienyl]-2-methylbenzonitrile (CID 166682790) is 3-[(1E,3Z)-2-ethenyl-3-methylhexa-1,3-dienyl]-2-methylbenzonitrile.
What is the SMILES notation for 3-[(1E,3Z)-2-ethenyl-3-methylhexa-1,3-dienyl]-2-methylbenzonitrile?
The canonical SMILES for 3-[(1E,3Z)-2-ethenyl-3-methylhexa-1,3-dienyl]-2-methylbenzonitrile is C=CC(=C\c1cccc(C#N)c1C)/C(C)=C\CC.
What is the InChIKey of 3-[(1E,3Z)-2-ethenyl-3-methylhexa-1,3-dienyl]-2-methylbenzonitrile?
The InChIKey is PVDCDKKRQCLIDW-QMGJEZHQSA-N. The full InChI is InChI=1S/C17H19N/c1-5-8-13(3)15(6-2)11-16-9-7-10-17(12-18)14(16)4/h6-11H,2,5H2,1,3-4H3/b13-8-,15-11+.
What are the key properties of 3-[(1E,3Z)-2-ethenyl-3-methylhexa-1,3-dienyl]-2-methylbenzonitrile?
3-[(1E,3Z)-2-ethenyl-3-methylhexa-1,3-dienyl]-2-methylbenzonitrile has a molecular weight of 237.35 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1E,3Z)-2-ethenyl-3-methylhexa-1,3-dienyl]-2-methylbenzonitrile is sourced from PubChem (CID 166682790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).