1-(bromomethyl)-3-methylbenzene

C8H9Br — CID 12099

IUPAC1-(bromomethyl)-3-methylbenzene
SMILESCc1cccc(CBr)c1
InChIInChI=1S/C8H9Br/c1-7-3-2-4-8(5-7)6-9/h2-5H,6H2,1H3
InChIKeyFWLWTILKTABGKQ-UHFFFAOYSA-N
MW185.06 g/mol
LogP2.89
Rot. Bonds1

About 1-(bromomethyl)-3-methylbenzene

1-(bromomethyl)-3-methylbenzene (PubChem CID 12099) has the molecular formula C8H9Br and a molecular weight of 185.06 g/mol. Its IUPAC name is 1-(bromomethyl)-3-methylbenzene.

Molecular Properties

Compound Name1-(bromomethyl)-3-methylbenzene
PubChem CID12099
Molecular FormulaC8H9Br
Molecular Weight185.06 g/mol
Exact Mass183.99
IUPAC Name1-(bromomethyl)-3-methylbenzene
SMILESCc1cccc(CBr)c1
InChIInChI=1S/C8H9Br/c1-7-3-2-4-8(5-7)6-9/h2-5H,6H2,1H3
InChIKeyFWLWTILKTABGKQ-UHFFFAOYSA-N
XLogP2.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.06
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-(bromomethyl)-3-methylbenzene with MolForge

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

Launch Full Analysis

Related Compounds

M-Xylene
CID 7929
Mesitylene
CID 7947
1,3-Diethylbenzene
CID 8864
M-Cymene
CID 10812
1-Ethenyl-3-methylbenzene
CID 7529
3-Ethyltoluene
CID 12100
Phenethyl bromide
CID 7666
Benzyl Bromide
CID 7498
trans-beta-METHYLSTYRENE
CID 252325
p-Xylyl bromide
CID 7721
o-Xylyl bromide
CID 6992
beta-Methylstyrene
CID 12500

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-3-methylbenzene?
The IUPAC name of 1-(bromomethyl)-3-methylbenzene (CID 12099) is 1-(bromomethyl)-3-methylbenzene.
What is the SMILES notation for 1-(bromomethyl)-3-methylbenzene?
The canonical SMILES for 1-(bromomethyl)-3-methylbenzene is Cc1cccc(CBr)c1.
What is the InChIKey of 1-(bromomethyl)-3-methylbenzene?
The InChIKey is FWLWTILKTABGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9Br/c1-7-3-2-4-8(5-7)6-9/h2-5H,6H2,1H3.
What are the key properties of 1-(bromomethyl)-3-methylbenzene?
1-(bromomethyl)-3-methylbenzene has a molecular weight of 185.06 g/mol, XLogP of 2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-3-methylbenzene is sourced from PubChem (CID 12099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).