(E)-6-bromohept-5-ene-3,4-diimine

C7H11BrN2 — CID 91036194

IUPAC(E)-6-bromohept-5-ene-3,4-diimine
SMILES[H]/N=C(/C=C(\C)Br)C(\CC)=N\[H]
InChIInChI=1S/C7H11BrN2/c1-3-6(9)7(10)4-5(2)8/h4,9-10H,3H2,1-2H3/b5-4+,9-6+,10-7-
InChIKeyJLJPUAJLZBUKQH-HSUNBIQVSA-N
MW203.08 g/mol
LogP2.73
Rot. Bonds3

About (E)-6-bromohept-5-ene-3,4-diimine

(E)-6-bromohept-5-ene-3,4-diimine (PubChem CID 91036194) has the molecular formula C7H11BrN2 and a molecular weight of 203.08 g/mol. Its IUPAC name is (E)-6-bromohept-5-ene-3,4-diimine.

Molecular Properties

Compound Name(E)-6-bromohept-5-ene-3,4-diimine
PubChem CID91036194
Molecular FormulaC7H11BrN2
Molecular Weight203.08 g/mol
Exact Mass202.01
IUPAC Name(E)-6-bromohept-5-ene-3,4-diimine
SMILES[H]/N=C(/C=C(\C)Br)C(\CC)=N\[H]
InChIInChI=1S/C7H11BrN2/c1-3-6(9)7(10)4-5(2)8/h4,9-10H,3H2,1-2H3/b5-4+,9-6+,10-7-
InChIKeyJLJPUAJLZBUKQH-HSUNBIQVSA-N
XLogP2.73
TPSA47.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.08
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (E)-6-bromohept-5-ene-3,4-diimine 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)-6-bromohept-5-ene-3,4-diimine?
The IUPAC name of (E)-6-bromohept-5-ene-3,4-diimine (CID 91036194) is (E)-6-bromohept-5-ene-3,4-diimine.
What is the SMILES notation for (E)-6-bromohept-5-ene-3,4-diimine?
The canonical SMILES for (E)-6-bromohept-5-ene-3,4-diimine is [H]/N=C(/C=C(\C)Br)C(\CC)=N\[H].
What is the InChIKey of (E)-6-bromohept-5-ene-3,4-diimine?
The InChIKey is JLJPUAJLZBUKQH-HSUNBIQVSA-N. The full InChI is InChI=1S/C7H11BrN2/c1-3-6(9)7(10)4-5(2)8/h4,9-10H,3H2,1-2H3/b5-4+,9-6+,10-7-.
What are the key properties of (E)-6-bromohept-5-ene-3,4-diimine?
(E)-6-bromohept-5-ene-3,4-diimine has a molecular weight of 203.08 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-bromohept-5-ene-3,4-diimine is sourced from PubChem (CID 91036194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).