2-bromo-1-(bromomethyl)-5-methoxy-3-methylbenzene

C9H10Br2O — CID 10266426

IUPAC2-bromo-1-(bromomethyl)-5-methoxy-3-methylbenzene
SMILESCOc1cc(C)c(Br)c(CBr)c1
InChIInChI=1S/C9H10Br2O/c1-6-3-8(12-2)4-7(5-10)9(6)11/h3-4H,5H2,1-2H3
InChIKeyXBEAMDITEJRHPE-UHFFFAOYSA-N
MW293.99 g/mol
LogP3.66
Rot. Bonds2

About 2-bromo-1-(bromomethyl)-5-methoxy-3-methylbenzene

2-bromo-1-(bromomethyl)-5-methoxy-3-methylbenzene (PubChem CID 10266426) has the molecular formula C9H10Br2O and a molecular weight of 293.99 g/mol. Its IUPAC name is 2-bromo-1-(bromomethyl)-5-methoxy-3-methylbenzene.

Molecular Properties

Compound Name2-bromo-1-(bromomethyl)-5-methoxy-3-methylbenzene
PubChem CID10266426
Molecular FormulaC9H10Br2O
Molecular Weight293.99 g/mol
Exact Mass291.91
IUPAC Name2-bromo-1-(bromomethyl)-5-methoxy-3-methylbenzene
SMILESCOc1cc(C)c(Br)c(CBr)c1
InChIInChI=1S/C9H10Br2O/c1-6-3-8(12-2)4-7(5-10)9(6)11/h3-4H,5H2,1-2H3
InChIKeyXBEAMDITEJRHPE-UHFFFAOYSA-N
XLogP3.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.99
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-Bromo-4-methoxy-2-methylbenzene
CID 117915
1,3,5-Tribromo-2-methoxy-4-methylbenzene
CID 5067511
2,4-Dibromo-5-methoxytoluene
CID 138512
4-Bromo-3,5-dimethylphenol
CID 81970
2-Bromo-5-methoxy-1,3-dimethylbenzene
CID 235992
2-Bromo-3,5-dimethoxytoluene
CID 300015
3,5-Dimethylanisole
CID 70126
1-Bromo-2-(3-methoxyphenyl)ethane
CID 137450
4-Bromo-2,6-dimethylanisole
CID 278654
2-Bromo-4-methoxy-1-methylbenzene
CID 520288
4-Bromo-1-methoxy-2-methylbenzene
CID 608315
2-(2-Bromo-5-methoxyphenyl)acetonitrile
CID 639666

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(bromomethyl)-5-methoxy-3-methylbenzene?
The IUPAC name of 2-bromo-1-(bromomethyl)-5-methoxy-3-methylbenzene (CID 10266426) is 2-bromo-1-(bromomethyl)-5-methoxy-3-methylbenzene.
What is the SMILES notation for 2-bromo-1-(bromomethyl)-5-methoxy-3-methylbenzene?
The canonical SMILES for 2-bromo-1-(bromomethyl)-5-methoxy-3-methylbenzene is COc1cc(C)c(Br)c(CBr)c1.
What is the InChIKey of 2-bromo-1-(bromomethyl)-5-methoxy-3-methylbenzene?
The InChIKey is XBEAMDITEJRHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Br2O/c1-6-3-8(12-2)4-7(5-10)9(6)11/h3-4H,5H2,1-2H3.
What are the key properties of 2-bromo-1-(bromomethyl)-5-methoxy-3-methylbenzene?
2-bromo-1-(bromomethyl)-5-methoxy-3-methylbenzene has a molecular weight of 293.99 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(bromomethyl)-5-methoxy-3-methylbenzene is sourced from PubChem (CID 10266426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).