(E)-hex-2-enenitrile

C6H9N — CID 11126184

IUPAC(E)-hex-2-enenitrile
SMILESCCC/C=C/C#N
InChIInChI=1S/C6H9N/c1-2-3-4-5-6-7/h4-5H,2-3H2,1H3/b5-4+
InChIKeyCSAZMTWHVNCILA-SNAWJCMRSA-N
MW95.14 g/mol
LogP1.87
Rot. Bonds2

About (E)-hex-2-enenitrile

(E)-hex-2-enenitrile (PubChem CID 11126184) has the molecular formula C6H9N and a molecular weight of 95.14 g/mol. Its IUPAC name is (E)-hex-2-enenitrile.

Molecular Properties

Compound Name(E)-hex-2-enenitrile
PubChem CID11126184
Molecular FormulaC6H9N
Molecular Weight95.14 g/mol
Exact Mass95.07
IUPAC Name(E)-hex-2-enenitrile
SMILESCCC/C=C/C#N
InChIInChI=1S/C6H9N/c1-2-3-4-5-6-7/h4-5H,2-3H2,1H3/b5-4+
InChIKeyCSAZMTWHVNCILA-SNAWJCMRSA-N
XLogP1.87
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50095.14
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (E)-hex-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)-hex-2-enenitrile?
The IUPAC name of (E)-hex-2-enenitrile (CID 11126184) is (E)-hex-2-enenitrile.
What is the SMILES notation for (E)-hex-2-enenitrile?
The canonical SMILES for (E)-hex-2-enenitrile is CCC/C=C/C#N.
What is the InChIKey of (E)-hex-2-enenitrile?
The InChIKey is CSAZMTWHVNCILA-SNAWJCMRSA-N. The full InChI is InChI=1S/C6H9N/c1-2-3-4-5-6-7/h4-5H,2-3H2,1H3/b5-4+.
What are the key properties of (E)-hex-2-enenitrile?
(E)-hex-2-enenitrile has a molecular weight of 95.14 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-hex-2-enenitrile is sourced from PubChem (CID 11126184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).