(2E,4Z)-3-amino-2-(1-bromoethenyl)hexa-2,4-dienenitrile

C8H9BrN2 — CID 155206685

IUPAC(2E,4Z)-3-amino-2-(1-bromoethenyl)hexa-2,4-dienenitrile
SMILESC=C(Br)/C(C#N)=C(N)\C=C/C
InChIInChI=1S/C8H9BrN2/c1-3-4-8(11)7(5-10)6(2)9/h3-4H,2,11H2,1H3/b4-3-,8-7+
InChIKeyPDBDOTKMZCGQRU-ODYTWBPASA-N
MW213.08 g/mol
LogP2.21
Rot. Bonds2

About (2E,4Z)-3-amino-2-(1-bromoethenyl)hexa-2,4-dienenitrile

(2E,4Z)-3-amino-2-(1-bromoethenyl)hexa-2,4-dienenitrile (PubChem CID 155206685) has the molecular formula C8H9BrN2 and a molecular weight of 213.08 g/mol. Its IUPAC name is (2E,4Z)-3-amino-2-(1-bromoethenyl)hexa-2,4-dienenitrile.

Molecular Properties

Compound Name(2E,4Z)-3-amino-2-(1-bromoethenyl)hexa-2,4-dienenitrile
PubChem CID155206685
Molecular FormulaC8H9BrN2
Molecular Weight213.08 g/mol
Exact Mass211.99
IUPAC Name(2E,4Z)-3-amino-2-(1-bromoethenyl)hexa-2,4-dienenitrile
SMILESC=C(Br)/C(C#N)=C(N)\C=C/C
InChIInChI=1S/C8H9BrN2/c1-3-4-8(11)7(5-10)6(2)9/h3-4H,2,11H2,1H3/b4-3-,8-7+
InChIKeyPDBDOTKMZCGQRU-ODYTWBPASA-N
XLogP2.21
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.08
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2E,4Z)-3-amino-2-(1-bromoethenyl)hexa-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,4Z)-3-amino-2-(1-bromoethenyl)hexa-2,4-dienenitrile?
The IUPAC name of (2E,4Z)-3-amino-2-(1-bromoethenyl)hexa-2,4-dienenitrile (CID 155206685) is (2E,4Z)-3-amino-2-(1-bromoethenyl)hexa-2,4-dienenitrile.
What is the SMILES notation for (2E,4Z)-3-amino-2-(1-bromoethenyl)hexa-2,4-dienenitrile?
The canonical SMILES for (2E,4Z)-3-amino-2-(1-bromoethenyl)hexa-2,4-dienenitrile is C=C(Br)/C(C#N)=C(N)\C=C/C.
What is the InChIKey of (2E,4Z)-3-amino-2-(1-bromoethenyl)hexa-2,4-dienenitrile?
The InChIKey is PDBDOTKMZCGQRU-ODYTWBPASA-N. The full InChI is InChI=1S/C8H9BrN2/c1-3-4-8(11)7(5-10)6(2)9/h3-4H,2,11H2,1H3/b4-3-,8-7+.
What are the key properties of (2E,4Z)-3-amino-2-(1-bromoethenyl)hexa-2,4-dienenitrile?
(2E,4Z)-3-amino-2-(1-bromoethenyl)hexa-2,4-dienenitrile has a molecular weight of 213.08 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-3-amino-2-(1-bromoethenyl)hexa-2,4-dienenitrile is sourced from PubChem (CID 155206685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).