2-bromo-4-methylhexa-1,3,5-triene

C7H9Br — CID 91031136

IUPAC2-bromo-4-methylhexa-1,3,5-triene
SMILESC=CC(C)=CC(=C)Br
InChIInChI=1S/C7H9Br/c1-4-6(2)5-7(3)8/h4-5H,1,3H2,2H3
InChIKeyQFSUPESEFJKYTQ-UHFFFAOYSA-N
MW173.05 g/mol
LogP3.03
Rot. Bonds2

About 2-bromo-4-methylhexa-1,3,5-triene

2-bromo-4-methylhexa-1,3,5-triene (PubChem CID 91031136) has the molecular formula C7H9Br and a molecular weight of 173.05 g/mol. Its IUPAC name is 2-bromo-4-methylhexa-1,3,5-triene.

Molecular Properties

Compound Name2-bromo-4-methylhexa-1,3,5-triene
PubChem CID91031136
Molecular FormulaC7H9Br
Molecular Weight173.05 g/mol
Exact Mass171.99
IUPAC Name2-bromo-4-methylhexa-1,3,5-triene
SMILESC=CC(C)=CC(=C)Br
InChIInChI=1S/C7H9Br/c1-4-6(2)5-7(3)8/h4-5H,1,3H2,2H3
InChIKeyQFSUPESEFJKYTQ-UHFFFAOYSA-N
XLogP3.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.05
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(3Z,5E)-5-bromo-3-methylhepta-1,3,5-triene
CID 143591783
N-[(2Z,4Z)-5-methyl-3-prop-1-en-2-ylhepta-2,4,6-trien-2-yl]methanimine
CID 143289392
(3Z)-N,4-dimethylhexa-1,3,5-trien-2-amine;ethane
CID 143646233
(5Z)-2-amino-6-methylocta-2,5,7-trien-4-one
CID 163530566
potassium (3E)-5-bromohexa-1,3,5-trien-3-olate
CID 144769155
(3Z,5E)-3,5-dimethyl-6-prop-1-en-2-ylsulfanylhepta-1,3,5-triene
CID 170050507
ethane;[(3Z)-4-methylhexa-1,3,5-trien-2-yl]cyclopropane
CID 142052871
(1E,3Z)-2-chloro-4-methylhexa-1,3,5-trien-1-amine
CID 89145510
(3E,5E)-4-chloro-3,6-dimethylocta-1,3,5,7-tetraene
CID 139683602
(3E)-2-bromo-5-methylidenehepta-1,3,6-trien-4-amine
CID 155582876
methyl 4-methyl-2-methylidenehexa-3,5-dienoate
CID 173110584
(3E,5E)-4,6-dimethyl-3-prop-1-en-2-ylocta-3,5,7-trien-2-one
CID 143377880

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-methylhexa-1,3,5-triene?
The IUPAC name of 2-bromo-4-methylhexa-1,3,5-triene (CID 91031136) is 2-bromo-4-methylhexa-1,3,5-triene.
What is the SMILES notation for 2-bromo-4-methylhexa-1,3,5-triene?
The canonical SMILES for 2-bromo-4-methylhexa-1,3,5-triene is C=CC(C)=CC(=C)Br.
What is the InChIKey of 2-bromo-4-methylhexa-1,3,5-triene?
The InChIKey is QFSUPESEFJKYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9Br/c1-4-6(2)5-7(3)8/h4-5H,1,3H2,2H3.
What are the key properties of 2-bromo-4-methylhexa-1,3,5-triene?
2-bromo-4-methylhexa-1,3,5-triene has a molecular weight of 173.05 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-methylhexa-1,3,5-triene is sourced from PubChem (CID 91031136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).