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

C11H15Br — CID 10105132

IUPAC3-(bromomethyl)-1,2,4,5-tetramethylbenzene
SMILESCc1cc(C)c(C)c(CBr)c1C
InChIInChI=1S/C11H15Br/c1-7-5-8(2)10(4)11(6-12)9(7)3/h5H,6H2,1-4H3
InChIKeyIUCONKFAVHWGDH-UHFFFAOYSA-N
MW227.14 g/mol
LogP3.82
Rot. Bonds1

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

3-(bromomethyl)-1,2,4,5-tetramethylbenzene (PubChem CID 10105132) has the molecular formula C11H15Br and a molecular weight of 227.14 g/mol. Its IUPAC name is 3-(bromomethyl)-1,2,4,5-tetramethylbenzene.

Molecular Properties

Compound Name3-(bromomethyl)-1,2,4,5-tetramethylbenzene
PubChem CID10105132
Molecular FormulaC11H15Br
Molecular Weight227.14 g/mol
Exact Mass226.04
IUPAC Name3-(bromomethyl)-1,2,4,5-tetramethylbenzene
SMILESCc1cc(C)c(C)c(CBr)c1C
InChIInChI=1S/C11H15Br/c1-7-5-8(2)10(4)11(6-12)9(7)3/h5H,6H2,1-4H3
InChIKeyIUCONKFAVHWGDH-UHFFFAOYSA-N
XLogP3.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.14
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3-(bromomethyl)-1,2,4,5-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 3-(bromomethyl)-1,2,4,5-tetramethylbenzene?
The IUPAC name of 3-(bromomethyl)-1,2,4,5-tetramethylbenzene (CID 10105132) is 3-(bromomethyl)-1,2,4,5-tetramethylbenzene.
What is the SMILES notation for 3-(bromomethyl)-1,2,4,5-tetramethylbenzene?
The canonical SMILES for 3-(bromomethyl)-1,2,4,5-tetramethylbenzene is Cc1cc(C)c(C)c(CBr)c1C.
What is the InChIKey of 3-(bromomethyl)-1,2,4,5-tetramethylbenzene?
The InChIKey is IUCONKFAVHWGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15Br/c1-7-5-8(2)10(4)11(6-12)9(7)3/h5H,6H2,1-4H3.
What are the key properties of 3-(bromomethyl)-1,2,4,5-tetramethylbenzene?
3-(bromomethyl)-1,2,4,5-tetramethylbenzene has a molecular weight of 227.14 g/mol, XLogP of 3.82, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-1,2,4,5-tetramethylbenzene is sourced from PubChem (CID 10105132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).