5-bromo-5,6-dimethylcyclohexa-1,3-diene

C8H11Br — CID 66699639

IUPAC5-bromo-5,6-dimethylcyclohexa-1,3-diene
SMILESCC1C=CC=CC1(C)Br
InChIInChI=1S/C8H11Br/c1-7-5-3-4-6-8(7,2)9/h3-7H,1-2H3
InChIKeyAUTHHHVWNDNFRU-UHFFFAOYSA-N
MW187.08 g/mol
LogP2.90
Rot. Bonds

About 5-bromo-5,6-dimethylcyclohexa-1,3-diene

5-bromo-5,6-dimethylcyclohexa-1,3-diene (PubChem CID 66699639) has the molecular formula C8H11Br and a molecular weight of 187.08 g/mol. Its IUPAC name is 5-bromo-5,6-dimethylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-bromo-5,6-dimethylcyclohexa-1,3-diene
PubChem CID66699639
Molecular FormulaC8H11Br
Molecular Weight187.08 g/mol
Exact Mass186.00
IUPAC Name5-bromo-5,6-dimethylcyclohexa-1,3-diene
SMILESCC1C=CC=CC1(C)Br
InChIInChI=1S/C8H11Br/c1-7-5-3-4-6-8(7,2)9/h3-7H,1-2H3
InChIKeyAUTHHHVWNDNFRU-UHFFFAOYSA-N
XLogP2.90
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 ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 5-bromo-5,6-dimethylcyclohexa-1,3-diene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-5,6-dimethylcyclohexa-1,3-diene?
The IUPAC name of 5-bromo-5,6-dimethylcyclohexa-1,3-diene (CID 66699639) is 5-bromo-5,6-dimethylcyclohexa-1,3-diene.
What is the SMILES notation for 5-bromo-5,6-dimethylcyclohexa-1,3-diene?
The canonical SMILES for 5-bromo-5,6-dimethylcyclohexa-1,3-diene is CC1C=CC=CC1(C)Br.
What is the InChIKey of 5-bromo-5,6-dimethylcyclohexa-1,3-diene?
The InChIKey is AUTHHHVWNDNFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11Br/c1-7-5-3-4-6-8(7,2)9/h3-7H,1-2H3.
What are the key properties of 5-bromo-5,6-dimethylcyclohexa-1,3-diene?
5-bromo-5,6-dimethylcyclohexa-1,3-diene has a molecular weight of 187.08 g/mol, XLogP of 2.90, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-5,6-dimethylcyclohexa-1,3-diene is sourced from PubChem (CID 66699639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).