1,3-bis(bromomethyl)-2,4,5,6-tetramethylbenzene

C12H16Br2 — CID 12721345

IUPAC1,3-bis(bromomethyl)-2,4,5,6-tetramethylbenzene
SMILESCc1c(C)c(CBr)c(C)c(CBr)c1C
InChIInChI=1S/C12H16Br2/c1-7-8(2)11(5-13)10(4)12(6-14)9(7)3/h5-6H2,1-4H3
InChIKeyFOEPJQJCNCAFDR-UHFFFAOYSA-N
MW320.07 g/mol
LogP4.71
Rot. Bonds2

About 1,3-bis(bromomethyl)-2,4,5,6-tetramethylbenzene

1,3-bis(bromomethyl)-2,4,5,6-tetramethylbenzene (PubChem CID 12721345) has the molecular formula C12H16Br2 and a molecular weight of 320.07 g/mol. Its IUPAC name is 1,3-bis(bromomethyl)-2,4,5,6-tetramethylbenzene.

Molecular Properties

Compound Name1,3-bis(bromomethyl)-2,4,5,6-tetramethylbenzene
PubChem CID12721345
Molecular FormulaC12H16Br2
Molecular Weight320.07 g/mol
Exact Mass317.96
IUPAC Name1,3-bis(bromomethyl)-2,4,5,6-tetramethylbenzene
SMILESCc1c(C)c(CBr)c(C)c(CBr)c1C
InChIInChI=1S/C12H16Br2/c1-7-8(2)11(5-13)10(4)12(6-14)9(7)3/h5-6H2,1-4H3
InChIKeyFOEPJQJCNCAFDR-UHFFFAOYSA-N
XLogP4.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.07
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,3-bis(bromomethyl)-2,4,5,6-tetramethylbenzene 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 1,3-bis(bromomethyl)-2,4,5,6-tetramethylbenzene?
The IUPAC name of 1,3-bis(bromomethyl)-2,4,5,6-tetramethylbenzene (CID 12721345) is 1,3-bis(bromomethyl)-2,4,5,6-tetramethylbenzene.
What is the SMILES notation for 1,3-bis(bromomethyl)-2,4,5,6-tetramethylbenzene?
The canonical SMILES for 1,3-bis(bromomethyl)-2,4,5,6-tetramethylbenzene is Cc1c(C)c(CBr)c(C)c(CBr)c1C.
What is the InChIKey of 1,3-bis(bromomethyl)-2,4,5,6-tetramethylbenzene?
The InChIKey is FOEPJQJCNCAFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Br2/c1-7-8(2)11(5-13)10(4)12(6-14)9(7)3/h5-6H2,1-4H3.
What are the key properties of 1,3-bis(bromomethyl)-2,4,5,6-tetramethylbenzene?
1,3-bis(bromomethyl)-2,4,5,6-tetramethylbenzene has a molecular weight of 320.07 g/mol, XLogP of 4.71, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(bromomethyl)-2,4,5,6-tetramethylbenzene is sourced from PubChem (CID 12721345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).