2-bromo-5,5-dimethylcyclohexa-1,3-diene

C8H11Br — CID 101127342

IUPAC2-bromo-5,5-dimethylcyclohexa-1,3-diene
SMILESCC1(C)C=CC(Br)=CC1
InChIInChI=1S/C8H11Br/c1-8(2)5-3-7(9)4-6-8/h3-5H,6H2,1-2H3
InChIKeyFZFQETYOSWCFLW-UHFFFAOYSA-N
MW187.08 g/mol
LogP3.25
Rot. Bonds

About 2-bromo-5,5-dimethylcyclohexa-1,3-diene

2-bromo-5,5-dimethylcyclohexa-1,3-diene (PubChem CID 101127342) has the molecular formula C8H11Br and a molecular weight of 187.08 g/mol. Its IUPAC name is 2-bromo-5,5-dimethylcyclohexa-1,3-diene.

Molecular Properties

Compound Name2-bromo-5,5-dimethylcyclohexa-1,3-diene
PubChem CID101127342
Molecular FormulaC8H11Br
Molecular Weight187.08 g/mol
Exact Mass186.00
IUPAC Name2-bromo-5,5-dimethylcyclohexa-1,3-diene
SMILESCC1(C)C=CC(Br)=CC1
InChIInChI=1S/C8H11Br/c1-8(2)5-3-7(9)4-6-8/h3-5H,6H2,1-2H3
InChIKeyFZFQETYOSWCFLW-UHFFFAOYSA-N
XLogP3.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.08
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5,5-dimethylcyclohexa-1,3-diene?
The IUPAC name of 2-bromo-5,5-dimethylcyclohexa-1,3-diene (CID 101127342) is 2-bromo-5,5-dimethylcyclohexa-1,3-diene.
What is the SMILES notation for 2-bromo-5,5-dimethylcyclohexa-1,3-diene?
The canonical SMILES for 2-bromo-5,5-dimethylcyclohexa-1,3-diene is CC1(C)C=CC(Br)=CC1.
What is the InChIKey of 2-bromo-5,5-dimethylcyclohexa-1,3-diene?
The InChIKey is FZFQETYOSWCFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11Br/c1-8(2)5-3-7(9)4-6-8/h3-5H,6H2,1-2H3.
What are the key properties of 2-bromo-5,5-dimethylcyclohexa-1,3-diene?
2-bromo-5,5-dimethylcyclohexa-1,3-diene has a molecular weight of 187.08 g/mol, XLogP of 3.25, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5,5-dimethylcyclohexa-1,3-diene is sourced from PubChem (CID 101127342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).