(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'}

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Related Compounds

(2E,4E)-2-[(Z)-prop-1-enyl]hexa-2,4-dienenitrile
CID 89217494
(2E,4Z)-2-propan-2-ylhexa-2,4-dienenitrile
CID 147215892
(2Z,4Z)-2-(fluoromethyl)hexa-2,4-dienenitrile
CID 146551316
N-[(2Z,4Z)-hexa-2,4-dien-2-yl]ethanimidoyl cyanide
CID 163883594
(2Z,4E,6E)-4-bromoocta-2,4,6-triene
CID 89381350
(2E,4E,6Z)-3,4-dimethylocta-2,4,6-triene
CID 91748402
2-[(2E,4E,6E)-7-bromo-7-hydroxyhepta-2,4,6-trienylidene]propanedinitrile
CID 163800941
2-bromopenta-2,3-dienenitrile
CID 174802080
[(2Z,4E)-6,7-dimethylnona-2,4-dien-5-yl] cyanate
CID 139442716
2-bromobut-2-enedinitrile
CID 57048227
7-bromo-5-methyl-6-methylidenenona-2,4,7-triene
CID 123192453
prop-2-enyl 2-cyanohexa-2,4-dienoate
CID 86166593

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).