(E)-6-(2-methylphenyl)hex-5-enenitrile

C13H15N — CID 14970935

IUPAC(E)-6-(2-methylphenyl)hex-5-enenitrile
SMILESCc1ccccc1/C=C/CCCC#N
InChIInChI=1S/C13H15N/c1-12-8-5-6-10-13(12)9-4-2-3-7-11-14/h4-6,8-10H,2-3,7H2,1H3/b9-4+
InChIKeyXGBYEBKXJURTKN-RUDMXATFSA-N
MW185.27 g/mol
LogP3.70
Rot. Bonds4

About (E)-6-(2-methylphenyl)hex-5-enenitrile

(E)-6-(2-methylphenyl)hex-5-enenitrile (PubChem CID 14970935) has the molecular formula C13H15N and a molecular weight of 185.27 g/mol. Its IUPAC name is (E)-6-(2-methylphenyl)hex-5-enenitrile.

Molecular Properties

Compound Name(E)-6-(2-methylphenyl)hex-5-enenitrile
PubChem CID14970935
Molecular FormulaC13H15N
Molecular Weight185.27 g/mol
Exact Mass185.12
IUPAC Name(E)-6-(2-methylphenyl)hex-5-enenitrile
SMILESCc1ccccc1/C=C/CCCC#N
InChIInChI=1S/C13H15N/c1-12-8-5-6-10-13(12)9-4-2-3-7-11-14/h4-6,8-10H,2-3,7H2,1H3/b9-4+
InChIKeyXGBYEBKXJURTKN-RUDMXATFSA-N
XLogP3.70
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (E)-6-(2-methylphenyl)hex-5-enenitrile 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 (E)-6-(2-methylphenyl)hex-5-enenitrile?
The IUPAC name of (E)-6-(2-methylphenyl)hex-5-enenitrile (CID 14970935) is (E)-6-(2-methylphenyl)hex-5-enenitrile.
What is the SMILES notation for (E)-6-(2-methylphenyl)hex-5-enenitrile?
The canonical SMILES for (E)-6-(2-methylphenyl)hex-5-enenitrile is Cc1ccccc1/C=C/CCCC#N.
What is the InChIKey of (E)-6-(2-methylphenyl)hex-5-enenitrile?
The InChIKey is XGBYEBKXJURTKN-RUDMXATFSA-N. The full InChI is InChI=1S/C13H15N/c1-12-8-5-6-10-13(12)9-4-2-3-7-11-14/h4-6,8-10H,2-3,7H2,1H3/b9-4+.
What are the key properties of (E)-6-(2-methylphenyl)hex-5-enenitrile?
(E)-6-(2-methylphenyl)hex-5-enenitrile has a molecular weight of 185.27 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(2-methylphenyl)hex-5-enenitrile is sourced from PubChem (CID 14970935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).