2-bromo-3,4-bis(bromomethyl)hexa-2,4-diene

C8H11Br3 — CID 123251913

IUPAC2-bromo-3,4-bis(bromomethyl)hexa-2,4-diene
SMILESCC=C(CBr)C(CBr)=C(C)Br
InChIInChI=1S/C8H11Br3/c1-3-7(4-9)8(5-10)6(2)11/h3H,4-5H2,1-2H3
InChIKeyKWSJLXSXLOAHKG-UHFFFAOYSA-N
MW346.89 g/mol
LogP4.39
Rot. Bonds3

About 2-bromo-3,4-bis(bromomethyl)hexa-2,4-diene

2-bromo-3,4-bis(bromomethyl)hexa-2,4-diene (PubChem CID 123251913) has the molecular formula C8H11Br3 and a molecular weight of 346.89 g/mol. Its IUPAC name is 2-bromo-3,4-bis(bromomethyl)hexa-2,4-diene.

Molecular Properties

Compound Name2-bromo-3,4-bis(bromomethyl)hexa-2,4-diene
PubChem CID123251913
Molecular FormulaC8H11Br3
Molecular Weight346.89 g/mol
Exact Mass343.84
IUPAC Name2-bromo-3,4-bis(bromomethyl)hexa-2,4-diene
SMILESCC=C(CBr)C(CBr)=C(C)Br
InChIInChI=1S/C8H11Br3/c1-3-7(4-9)8(5-10)6(2)11/h3H,4-5H2,1-2H3
InChIKeyKWSJLXSXLOAHKG-UHFFFAOYSA-N
XLogP4.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.89
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-bromo-3,4-bis(bromomethyl)hexa-2,4-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (E)-2-(bromomethyl)but-2-enoate
CID 10910713
(Z)-2-(bromomethyl)but-2-enal
CID 89046052
ethane;(3Z,5Z)-5-ethyl-2,4-dimethylhepta-1,3,5-triene
CID 144632740
(E)-1-bromo-2-iodobut-2-ene
CID 5466664
(3Z)-2-bromo-3-methylpenta-1,3-diene;ethene
CID 144646634
(E)-1,3-dibromobut-2-ene
CID 11117390
(2Z,3E)-3-bromo-2-ethylidenehexa-3,5-dien-1-ol;ethane
CID 143124692
1-bromopropan-2-one;ethane
CID 171800976
(2Z,4E)-4-bromo-3-ethylhepta-2,4-diene
CID 178143445
ethane;(2E,4Z)-3-ethyl-2-fluoro-4-methylhexa-2,4-diene
CID 142079051
3-methylpent-3-en-2-ylidenetungsten
CID 23389049
1-bromopropan-2-one;hydrofluoride
CID 159011031

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3,4-bis(bromomethyl)hexa-2,4-diene?
The IUPAC name of 2-bromo-3,4-bis(bromomethyl)hexa-2,4-diene (CID 123251913) is 2-bromo-3,4-bis(bromomethyl)hexa-2,4-diene.
What is the SMILES notation for 2-bromo-3,4-bis(bromomethyl)hexa-2,4-diene?
The canonical SMILES for 2-bromo-3,4-bis(bromomethyl)hexa-2,4-diene is CC=C(CBr)C(CBr)=C(C)Br.
What is the InChIKey of 2-bromo-3,4-bis(bromomethyl)hexa-2,4-diene?
The InChIKey is KWSJLXSXLOAHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11Br3/c1-3-7(4-9)8(5-10)6(2)11/h3H,4-5H2,1-2H3.
What are the key properties of 2-bromo-3,4-bis(bromomethyl)hexa-2,4-diene?
2-bromo-3,4-bis(bromomethyl)hexa-2,4-diene has a molecular weight of 346.89 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3,4-bis(bromomethyl)hexa-2,4-diene is sourced from PubChem (CID 123251913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).