(2Z,4E)-2-bromohexa-2,4-dienenitrile

C6H6BrN — CID 24851488

IUPAC(2Z,4E)-2-bromohexa-2,4-dienenitrile
SMILESC/C=C/C=C(\Br)C#N
InChIInChI=1S/C6H6BrN/c1-2-3-4-6(7)5-8/h2-4H,1H3/b3-2+,6-4-
InChIKeyXSPSIPQOHQUWFA-ZPYFUIHZSA-N
MW172.02 g/mol
LogP2.36
Rot. Bonds1

About (2Z,4E)-2-bromohexa-2,4-dienenitrile

(2Z,4E)-2-bromohexa-2,4-dienenitrile (PubChem CID 24851488) has the molecular formula C6H6BrN and a molecular weight of 172.02 g/mol. Its IUPAC name is (2Z,4E)-2-bromohexa-2,4-dienenitrile.

Molecular Properties

Compound Name(2Z,4E)-2-bromohexa-2,4-dienenitrile
PubChem CID24851488
Molecular FormulaC6H6BrN
Molecular Weight172.02 g/mol
Exact Mass170.97
IUPAC Name(2Z,4E)-2-bromohexa-2,4-dienenitrile
SMILESC/C=C/C=C(\Br)C#N
InChIInChI=1S/C6H6BrN/c1-2-3-4-6(7)5-8/h2-4H,1H3/b3-2+,6-4-
InChIKeyXSPSIPQOHQUWFA-ZPYFUIHZSA-N
XLogP2.36
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.02
LogP ≤ 52.36
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 (2Z,4E)-2-bromohexa-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 (2Z,4E)-2-bromohexa-2,4-dienenitrile?
The IUPAC name of (2Z,4E)-2-bromohexa-2,4-dienenitrile (CID 24851488) is (2Z,4E)-2-bromohexa-2,4-dienenitrile.
What is the SMILES notation for (2Z,4E)-2-bromohexa-2,4-dienenitrile?
The canonical SMILES for (2Z,4E)-2-bromohexa-2,4-dienenitrile is C/C=C/C=C(\Br)C#N.
What is the InChIKey of (2Z,4E)-2-bromohexa-2,4-dienenitrile?
The InChIKey is XSPSIPQOHQUWFA-ZPYFUIHZSA-N. The full InChI is InChI=1S/C6H6BrN/c1-2-3-4-6(7)5-8/h2-4H,1H3/b3-2+,6-4-.
What are the key properties of (2Z,4E)-2-bromohexa-2,4-dienenitrile?
(2Z,4E)-2-bromohexa-2,4-dienenitrile has a molecular weight of 172.02 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-2-bromohexa-2,4-dienenitrile is sourced from PubChem (CID 24851488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).