(2E)-2-methylpenta-2,4-dienenitrile

C6H7N — CID 134981866

IUPAC(2E)-2-methylpenta-2,4-dienenitrile
SMILESC=C/C=C(\C)C#N
InChIInChI=1S/C6H7N/c1-3-4-6(2)5-7/h3-4H,1H2,2H3/b6-4+
InChIKeyLBESHIGMYRZHFH-GQCTYLIASA-N
MW93.13 g/mol
LogP1.64
Rot. Bonds1

About (2E)-2-methylpenta-2,4-dienenitrile

(2E)-2-methylpenta-2,4-dienenitrile (PubChem CID 134981866) has the molecular formula C6H7N and a molecular weight of 93.13 g/mol. Its IUPAC name is (2E)-2-methylpenta-2,4-dienenitrile.

Molecular Properties

Compound Name(2E)-2-methylpenta-2,4-dienenitrile
PubChem CID134981866
Molecular FormulaC6H7N
Molecular Weight93.13 g/mol
Exact Mass93.06
IUPAC Name(2E)-2-methylpenta-2,4-dienenitrile
SMILESC=C/C=C(\C)C#N
InChIInChI=1S/C6H7N/c1-3-4-6(2)5-7/h3-4H,1H2,2H3/b6-4+
InChIKeyLBESHIGMYRZHFH-GQCTYLIASA-N
XLogP1.64
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50093.13
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2E)-2-methylpenta-2,4-dienenitrile 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 (2E)-2-methylpenta-2,4-dienenitrile?
The IUPAC name of (2E)-2-methylpenta-2,4-dienenitrile (CID 134981866) is (2E)-2-methylpenta-2,4-dienenitrile.
What is the SMILES notation for (2E)-2-methylpenta-2,4-dienenitrile?
The canonical SMILES for (2E)-2-methylpenta-2,4-dienenitrile is C=C/C=C(\C)C#N.
What is the InChIKey of (2E)-2-methylpenta-2,4-dienenitrile?
The InChIKey is LBESHIGMYRZHFH-GQCTYLIASA-N. The full InChI is InChI=1S/C6H7N/c1-3-4-6(2)5-7/h3-4H,1H2,2H3/b6-4+.
What are the key properties of (2E)-2-methylpenta-2,4-dienenitrile?
(2E)-2-methylpenta-2,4-dienenitrile has a molecular weight of 93.13 g/mol, XLogP of 1.64, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-methylpenta-2,4-dienenitrile is sourced from PubChem (CID 134981866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).