5-bromohexa-1,4-diene

C6H9Br — CID 173459747

IUPAC5-bromohexa-1,4-diene
SMILESC=CCC=C(C)Br
InChIInChI=1S/C6H9Br/c1-3-4-5-6(2)7/h3,5H,1,4H2,2H3
InChIKeyYKBVAJJYRVVWLW-UHFFFAOYSA-N
MW161.04 g/mol
LogP2.86
Rot. Bonds2

About 5-bromohexa-1,4-diene

5-bromohexa-1,4-diene (PubChem CID 173459747) has the molecular formula C6H9Br and a molecular weight of 161.04 g/mol. Its IUPAC name is 5-bromohexa-1,4-diene.

Molecular Properties

Compound Name5-bromohexa-1,4-diene
PubChem CID173459747
Molecular FormulaC6H9Br
Molecular Weight161.04 g/mol
Exact Mass159.99
IUPAC Name5-bromohexa-1,4-diene
SMILESC=CCC=C(C)Br
InChIInChI=1S/C6H9Br/c1-3-4-5-6(2)7/h3,5H,1,4H2,2H3
InChIKeyYKBVAJJYRVVWLW-UHFFFAOYSA-N
XLogP2.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.04
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 5-bromohexa-1,4-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

(2Z)-hexa-2,5-dien-2-ol
CID 102117953
(2Z)-2-bromo-6-methylhepta-2,5-diene
CID 177405948
(2E)-2-bromo-6-methylhepta-2,5-diene
CID 10899422
3-methylhepta-1,3,6-triene
CID 71444747
[(1Z)-1-bromopenta-1,4-dienyl]-trimethylsilane
CID 13043253
(4E,7E)-5,6,7-trimethylnona-1,4,7-triene
CID 20695263
N-hydroxy-2-methylhexa-2,5-dienamide
CID 173014431
(E)-1,3-dibromobut-2-ene
CID 11117390
2-methyl-N-prop-2-enylhexa-2,5-dienamide
CID 174329237
3-bromo-N-(methyl-methylidene-oxo-λ6-sulfanyl)hepta-3,6-dien-2-imine
CID 123957865
2-methylbuta-1,3-diene;penta-1,4-diene
CID 22568286
(4E)-5-methyl-6-nitrosohexa-1,4-diene
CID 163730975

Frequently Asked Questions

What is the IUPAC name of 5-bromohexa-1,4-diene?
The IUPAC name of 5-bromohexa-1,4-diene (CID 173459747) is 5-bromohexa-1,4-diene.
What is the SMILES notation for 5-bromohexa-1,4-diene?
The canonical SMILES for 5-bromohexa-1,4-diene is C=CCC=C(C)Br.
What is the InChIKey of 5-bromohexa-1,4-diene?
The InChIKey is YKBVAJJYRVVWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9Br/c1-3-4-5-6(2)7/h3,5H,1,4H2,2H3.
What are the key properties of 5-bromohexa-1,4-diene?
5-bromohexa-1,4-diene has a molecular weight of 161.04 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromohexa-1,4-diene is sourced from PubChem (CID 173459747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).