6-(bromomethyl)-1,6-dimethylcyclohexa-1,3-diene

C9H13Br — CID 123952960

IUPAC6-(bromomethyl)-1,6-dimethylcyclohexa-1,3-diene
SMILESCC1=CC=CCC1(C)CBr
InChIInChI=1S/C9H13Br/c1-8-5-3-4-6-9(8,2)7-10/h3-5H,6-7H2,1-2H3
InChIKeyRMMQAFAVHNBVNV-UHFFFAOYSA-N
MW201.11 g/mol
LogP3.29
Rot. Bonds1

About 6-(bromomethyl)-1,6-dimethylcyclohexa-1,3-diene

6-(bromomethyl)-1,6-dimethylcyclohexa-1,3-diene (PubChem CID 123952960) has the molecular formula C9H13Br and a molecular weight of 201.11 g/mol. Its IUPAC name is 6-(bromomethyl)-1,6-dimethylcyclohexa-1,3-diene.

Molecular Properties

Compound Name6-(bromomethyl)-1,6-dimethylcyclohexa-1,3-diene
PubChem CID123952960
Molecular FormulaC9H13Br
Molecular Weight201.11 g/mol
Exact Mass200.02
IUPAC Name6-(bromomethyl)-1,6-dimethylcyclohexa-1,3-diene
SMILESCC1=CC=CCC1(C)CBr
InChIInChI=1S/C9H13Br/c1-8-5-3-4-6-9(8,2)7-10/h3-5H,6-7H2,1-2H3
InChIKeyRMMQAFAVHNBVNV-UHFFFAOYSA-N
XLogP3.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.11
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 6-(bromomethyl)-1,6-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 6-(bromomethyl)-1,6-dimethylcyclohexa-1,3-diene?
The IUPAC name of 6-(bromomethyl)-1,6-dimethylcyclohexa-1,3-diene (CID 123952960) is 6-(bromomethyl)-1,6-dimethylcyclohexa-1,3-diene.
What is the SMILES notation for 6-(bromomethyl)-1,6-dimethylcyclohexa-1,3-diene?
The canonical SMILES for 6-(bromomethyl)-1,6-dimethylcyclohexa-1,3-diene is CC1=CC=CCC1(C)CBr.
What is the InChIKey of 6-(bromomethyl)-1,6-dimethylcyclohexa-1,3-diene?
The InChIKey is RMMQAFAVHNBVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13Br/c1-8-5-3-4-6-9(8,2)7-10/h3-5H,6-7H2,1-2H3.
What are the key properties of 6-(bromomethyl)-1,6-dimethylcyclohexa-1,3-diene?
6-(bromomethyl)-1,6-dimethylcyclohexa-1,3-diene has a molecular weight of 201.11 g/mol, XLogP of 3.29, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(bromomethyl)-1,6-dimethylcyclohexa-1,3-diene is sourced from PubChem (CID 123952960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).