(E)-4-methyl-3-(4-methylphenyl)pent-2-enenitrile

C13H15N — CID 177228178

IUPAC(E)-4-methyl-3-(4-methylphenyl)pent-2-enenitrile
SMILESCc1ccc(/C(=C/C#N)C(C)C)cc1
InChIInChI=1S/C13H15N/c1-10(2)13(8-9-14)12-6-4-11(3)5-7-12/h4-8,10H,1-3H3/b13-8+
InChIKeyRXHWBSKJBMINOM-MDWZMJQESA-N
MW185.27 g/mol
LogP3.56
Rot. Bonds2

About (E)-4-methyl-3-(4-methylphenyl)pent-2-enenitrile

(E)-4-methyl-3-(4-methylphenyl)pent-2-enenitrile (PubChem CID 177228178) has the molecular formula C13H15N and a molecular weight of 185.27 g/mol. Its IUPAC name is (E)-4-methyl-3-(4-methylphenyl)pent-2-enenitrile.

Molecular Properties

Compound Name(E)-4-methyl-3-(4-methylphenyl)pent-2-enenitrile
PubChem CID177228178
Molecular FormulaC13H15N
Molecular Weight185.27 g/mol
Exact Mass185.12
IUPAC Name(E)-4-methyl-3-(4-methylphenyl)pent-2-enenitrile
SMILESCc1ccc(/C(=C/C#N)C(C)C)cc1
InChIInChI=1S/C13H15N/c1-10(2)13(8-9-14)12-6-4-11(3)5-7-12/h4-8,10H,1-3H3/b13-8+
InChIKeyRXHWBSKJBMINOM-MDWZMJQESA-N
XLogP3.56
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-methyl-3-(4-methylphenyl)pent-2-enenitrile?
The IUPAC name of (E)-4-methyl-3-(4-methylphenyl)pent-2-enenitrile (CID 177228178) is (E)-4-methyl-3-(4-methylphenyl)pent-2-enenitrile.
What is the SMILES notation for (E)-4-methyl-3-(4-methylphenyl)pent-2-enenitrile?
The canonical SMILES for (E)-4-methyl-3-(4-methylphenyl)pent-2-enenitrile is Cc1ccc(/C(=C/C#N)C(C)C)cc1.
What is the InChIKey of (E)-4-methyl-3-(4-methylphenyl)pent-2-enenitrile?
The InChIKey is RXHWBSKJBMINOM-MDWZMJQESA-N. The full InChI is InChI=1S/C13H15N/c1-10(2)13(8-9-14)12-6-4-11(3)5-7-12/h4-8,10H,1-3H3/b13-8+.
What are the key properties of (E)-4-methyl-3-(4-methylphenyl)pent-2-enenitrile?
(E)-4-methyl-3-(4-methylphenyl)pent-2-enenitrile has a molecular weight of 185.27 g/mol, XLogP of 3.56, 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-(4-methylphenyl)pent-2-enenitrile is sourced from PubChem (CID 177228178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).