3,6-bis(bromomethyl)-1,3,4,6-tetramethylcyclohexa-1,4-diene

C12H18Br2 — CID 91267645

IUPAC3,6-bis(bromomethyl)-1,3,4,6-tetramethylcyclohexa-1,4-diene
SMILESCC1=CC(C)(CBr)C(C)=CC1(C)CBr
InChIInChI=1S/C12H18Br2/c1-9-5-12(4,8-14)10(2)6-11(9,3)7-13/h5-6H,7-8H2,1-4H3
InChIKeyAFHGXQJYXKPTAE-UHFFFAOYSA-N
MW322.08 g/mol
LogP4.70
Rot. Bonds2

About 3,6-bis(bromomethyl)-1,3,4,6-tetramethylcyclohexa-1,4-diene

3,6-bis(bromomethyl)-1,3,4,6-tetramethylcyclohexa-1,4-diene (PubChem CID 91267645) has the molecular formula C12H18Br2 and a molecular weight of 322.08 g/mol. Its IUPAC name is 3,6-bis(bromomethyl)-1,3,4,6-tetramethylcyclohexa-1,4-diene.

Molecular Properties

Compound Name3,6-bis(bromomethyl)-1,3,4,6-tetramethylcyclohexa-1,4-diene
PubChem CID91267645
Molecular FormulaC12H18Br2
Molecular Weight322.08 g/mol
Exact Mass319.98
IUPAC Name3,6-bis(bromomethyl)-1,3,4,6-tetramethylcyclohexa-1,4-diene
SMILESCC1=CC(C)(CBr)C(C)=CC1(C)CBr
InChIInChI=1S/C12H18Br2/c1-9-5-12(4,8-14)10(2)6-11(9,3)7-13/h5-6H,7-8H2,1-4H3
InChIKeyAFHGXQJYXKPTAE-UHFFFAOYSA-N
XLogP4.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.08
LogP ≤ 54.70
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'}

Analyze 3,6-bis(bromomethyl)-1,3,4,6-tetramethylcyclohexa-1,4-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 3,6-bis(bromomethyl)-1,3,4,6-tetramethylcyclohexa-1,4-diene?
The IUPAC name of 3,6-bis(bromomethyl)-1,3,4,6-tetramethylcyclohexa-1,4-diene (CID 91267645) is 3,6-bis(bromomethyl)-1,3,4,6-tetramethylcyclohexa-1,4-diene.
What is the SMILES notation for 3,6-bis(bromomethyl)-1,3,4,6-tetramethylcyclohexa-1,4-diene?
The canonical SMILES for 3,6-bis(bromomethyl)-1,3,4,6-tetramethylcyclohexa-1,4-diene is CC1=CC(C)(CBr)C(C)=CC1(C)CBr.
What is the InChIKey of 3,6-bis(bromomethyl)-1,3,4,6-tetramethylcyclohexa-1,4-diene?
The InChIKey is AFHGXQJYXKPTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18Br2/c1-9-5-12(4,8-14)10(2)6-11(9,3)7-13/h5-6H,7-8H2,1-4H3.
What are the key properties of 3,6-bis(bromomethyl)-1,3,4,6-tetramethylcyclohexa-1,4-diene?
3,6-bis(bromomethyl)-1,3,4,6-tetramethylcyclohexa-1,4-diene has a molecular weight of 322.08 g/mol, XLogP of 4.70, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(bromomethyl)-1,3,4,6-tetramethylcyclohexa-1,4-diene is sourced from PubChem (CID 91267645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).