2-(bromomethyl)-1,4-dimethylbenzene

C9H11Br — CID 15166401

IUPAC2-(bromomethyl)-1,4-dimethylbenzene
SMILESCc1ccc(C)c(CBr)c1
InChIInChI=1S/C9H11Br/c1-7-3-4-8(2)9(5-7)6-10/h3-5H,6H2,1-2H3
InChIKeyDHJPEGRMZQBUMM-UHFFFAOYSA-N
MW199.09 g/mol
LogP3.20
Rot. Bonds1

About 2-(bromomethyl)-1,4-dimethylbenzene

2-(bromomethyl)-1,4-dimethylbenzene (PubChem CID 15166401) has the molecular formula C9H11Br and a molecular weight of 199.09 g/mol. Its IUPAC name is 2-(bromomethyl)-1,4-dimethylbenzene.

Molecular Properties

Compound Name2-(bromomethyl)-1,4-dimethylbenzene
PubChem CID15166401
Molecular FormulaC9H11Br
Molecular Weight199.09 g/mol
Exact Mass198.00
IUPAC Name2-(bromomethyl)-1,4-dimethylbenzene
SMILESCc1ccc(C)c(CBr)c1
InChIInChI=1S/C9H11Br/c1-7-3-4-8(2)9(5-7)6-10/h3-5H,6H2,1-2H3
InChIKeyDHJPEGRMZQBUMM-UHFFFAOYSA-N
XLogP3.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.09
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-1,4-dimethylbenzene?
The IUPAC name of 2-(bromomethyl)-1,4-dimethylbenzene (CID 15166401) is 2-(bromomethyl)-1,4-dimethylbenzene.
What is the SMILES notation for 2-(bromomethyl)-1,4-dimethylbenzene?
The canonical SMILES for 2-(bromomethyl)-1,4-dimethylbenzene is Cc1ccc(C)c(CBr)c1.
What is the InChIKey of 2-(bromomethyl)-1,4-dimethylbenzene?
The InChIKey is DHJPEGRMZQBUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Br/c1-7-3-4-8(2)9(5-7)6-10/h3-5H,6H2,1-2H3.
What are the key properties of 2-(bromomethyl)-1,4-dimethylbenzene?
2-(bromomethyl)-1,4-dimethylbenzene has a molecular weight of 199.09 g/mol, XLogP of 3.20, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1,4-dimethylbenzene is sourced from PubChem (CID 15166401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).