3-bromo-1-methylcyclohexa-1,4-diene

C7H9Br — CID 102247777

IUPAC3-bromo-1-methylcyclohexa-1,4-diene
SMILESCC1=CC(Br)C=CC1
InChIInChI=1S/C7H9Br/c1-6-3-2-4-7(8)5-6/h2,4-5,7H,3H2,1H3
InChIKeyBCCJIKJWLVUEQO-UHFFFAOYSA-N
MW173.05 g/mol
LogP2.66
Rot. Bonds

About 3-bromo-1-methylcyclohexa-1,4-diene

3-bromo-1-methylcyclohexa-1,4-diene (PubChem CID 102247777) has the molecular formula C7H9Br and a molecular weight of 173.05 g/mol. Its IUPAC name is 3-bromo-1-methylcyclohexa-1,4-diene.

Molecular Properties

Compound Name3-bromo-1-methylcyclohexa-1,4-diene
PubChem CID102247777
Molecular FormulaC7H9Br
Molecular Weight173.05 g/mol
Exact Mass171.99
IUPAC Name3-bromo-1-methylcyclohexa-1,4-diene
SMILESCC1=CC(Br)C=CC1
InChIInChI=1S/C7H9Br/c1-6-3-2-4-7(8)5-6/h2,4-5,7H,3H2,1H3
InChIKeyBCCJIKJWLVUEQO-UHFFFAOYSA-N
XLogP2.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.05
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-1-methylcyclohexa-1,4-diene
CID 102247778
7-methyl-6,8a-dihydro-3aH-cyclohepta[b]furan
CID 91444730
4-bromo-1-methylcyclohepta-1,3,5-triene;ethane
CID 145346166
4,5-dibromo-1-methylcyclohexene
CID 10422412
cobalt;1-methylcyclopenta-1,3-diene
CID 161089151
hafnium;bis(1-methylcyclopenta-1,3-diene)
CID 175907032
bis(1-methylcyclopenta-1,3-diene);titanium
CID 158874137
1-methylcyclopenta-1,3-diene;platinum
CID 158937285
2,7-dimethylcyclodeca-1,4,7-triene
CID 162884907
magnesium;hydride;bis(1-methylcyclopenta-1,3-diene)
CID 173083947
1,3-dimethylcyclohepta-1,4-diene
CID 143703321
(1R)-6-ethyl-1-[[4-methyl-3-[(1R)-3-methylcyclohexa-2,5-dien-1-yl]phenyl]methyl]-1,2,3,4-tetrahydronaphthalene
CID 144698816

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-methylcyclohexa-1,4-diene?
The IUPAC name of 3-bromo-1-methylcyclohexa-1,4-diene (CID 102247777) is 3-bromo-1-methylcyclohexa-1,4-diene.
What is the SMILES notation for 3-bromo-1-methylcyclohexa-1,4-diene?
The canonical SMILES for 3-bromo-1-methylcyclohexa-1,4-diene is CC1=CC(Br)C=CC1.
What is the InChIKey of 3-bromo-1-methylcyclohexa-1,4-diene?
The InChIKey is BCCJIKJWLVUEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9Br/c1-6-3-2-4-7(8)5-6/h2,4-5,7H,3H2,1H3.
What are the key properties of 3-bromo-1-methylcyclohexa-1,4-diene?
3-bromo-1-methylcyclohexa-1,4-diene has a molecular weight of 173.05 g/mol, XLogP of 2.66, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-methylcyclohexa-1,4-diene is sourced from PubChem (CID 102247777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).