(E)-4-methyl-3-phenylpent-2-enenitrile

C12H13N — CID 13354635

IUPAC(E)-4-methyl-3-phenylpent-2-enenitrile
SMILESCC(C)/C(=C\C#N)c1ccccc1
InChIInChI=1S/C12H13N/c1-10(2)12(8-9-13)11-6-4-3-5-7-11/h3-8,10H,1-2H3/b12-8+
InChIKeyIFTIHBKONSSJMA-XYOKQWHBSA-N
MW171.24 g/mol
LogP3.25
Rot. Bonds2

About (E)-4-methyl-3-phenylpent-2-enenitrile

(E)-4-methyl-3-phenylpent-2-enenitrile (PubChem CID 13354635) has the molecular formula C12H13N and a molecular weight of 171.24 g/mol. Its IUPAC name is (E)-4-methyl-3-phenylpent-2-enenitrile.

Molecular Properties

Compound Name(E)-4-methyl-3-phenylpent-2-enenitrile
PubChem CID13354635
Molecular FormulaC12H13N
Molecular Weight171.24 g/mol
Exact Mass171.10
IUPAC Name(E)-4-methyl-3-phenylpent-2-enenitrile
SMILESCC(C)/C(=C\C#N)c1ccccc1
InChIInChI=1S/C12H13N/c1-10(2)12(8-9-13)11-6-4-3-5-7-11/h3-8,10H,1-2H3/b12-8+
InChIKeyIFTIHBKONSSJMA-XYOKQWHBSA-N
XLogP3.25
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (E)-4-methyl-3-phenylpent-2-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)-4-methyl-3-phenylpent-2-enenitrile?
The IUPAC name of (E)-4-methyl-3-phenylpent-2-enenitrile (CID 13354635) is (E)-4-methyl-3-phenylpent-2-enenitrile.
What is the SMILES notation for (E)-4-methyl-3-phenylpent-2-enenitrile?
The canonical SMILES for (E)-4-methyl-3-phenylpent-2-enenitrile is CC(C)/C(=C\C#N)c1ccccc1.
What is the InChIKey of (E)-4-methyl-3-phenylpent-2-enenitrile?
The InChIKey is IFTIHBKONSSJMA-XYOKQWHBSA-N. The full InChI is InChI=1S/C12H13N/c1-10(2)12(8-9-13)11-6-4-3-5-7-11/h3-8,10H,1-2H3/b12-8+.
What are the key properties of (E)-4-methyl-3-phenylpent-2-enenitrile?
(E)-4-methyl-3-phenylpent-2-enenitrile has a molecular weight of 171.24 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-methyl-3-phenylpent-2-enenitrile is sourced from PubChem (CID 13354635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).