1-(bromomethyl)-2,4,5-trimethylbenzene

C10H13Br — CID 10420742

IUPAC1-(bromomethyl)-2,4,5-trimethylbenzene
SMILESCc1cc(C)c(CBr)cc1C
InChIInChI=1S/C10H13Br/c1-7-4-9(3)10(6-11)5-8(7)2/h4-5H,6H2,1-3H3
InChIKeyZHGUKHABIUDZDU-UHFFFAOYSA-N
MW213.12 g/mol
LogP3.51
Rot. Bonds1

About 1-(bromomethyl)-2,4,5-trimethylbenzene

1-(bromomethyl)-2,4,5-trimethylbenzene (PubChem CID 10420742) has the molecular formula C10H13Br and a molecular weight of 213.12 g/mol. Its IUPAC name is 1-(bromomethyl)-2,4,5-trimethylbenzene.

Molecular Properties

Compound Name1-(bromomethyl)-2,4,5-trimethylbenzene
PubChem CID10420742
Molecular FormulaC10H13Br
Molecular Weight213.12 g/mol
Exact Mass212.02
IUPAC Name1-(bromomethyl)-2,4,5-trimethylbenzene
SMILESCc1cc(C)c(CBr)cc1C
InChIInChI=1S/C10H13Br/c1-7-4-9(3)10(6-11)5-8(7)2/h4-5H,6H2,1-3H3
InChIKeyZHGUKHABIUDZDU-UHFFFAOYSA-N
XLogP3.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.12
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,2,4-Trimethylbenzene
CID 7247
1,2,3-Trimethylbenzene
CID 10686
Phenethyl bromide
CID 7666
1,2,3,4-Tetramethylbenzene
CID 10263
1,2,3,5-Tetramethylbenzene
CID 10695
p-Xylyl bromide
CID 7721
m-Xylyl bromide
CID 12099
1,2-Dimethyl-4-ethylbenzene
CID 13629
o-Xylyl bromide
CID 6992
Durene
CID 7269
(1-Bromoethyl)benzene
CID 11454
1,4-Bis(bromomethyl)benzene
CID 69335

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-2,4,5-trimethylbenzene?
The IUPAC name of 1-(bromomethyl)-2,4,5-trimethylbenzene (CID 10420742) is 1-(bromomethyl)-2,4,5-trimethylbenzene.
What is the SMILES notation for 1-(bromomethyl)-2,4,5-trimethylbenzene?
The canonical SMILES for 1-(bromomethyl)-2,4,5-trimethylbenzene is Cc1cc(C)c(CBr)cc1C.
What is the InChIKey of 1-(bromomethyl)-2,4,5-trimethylbenzene?
The InChIKey is ZHGUKHABIUDZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Br/c1-7-4-9(3)10(6-11)5-8(7)2/h4-5H,6H2,1-3H3.
What are the key properties of 1-(bromomethyl)-2,4,5-trimethylbenzene?
1-(bromomethyl)-2,4,5-trimethylbenzene has a molecular weight of 213.12 g/mol, XLogP of 3.51, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-2,4,5-trimethylbenzene is sourced from PubChem (CID 10420742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).