2-bromo-5-methoxy-3-methylbenzoic acid

C9H9BrO3 — CID 15227362

IUPAC2-bromo-5-methoxy-3-methylbenzoic acid
SMILESCOc1cc(C)c(Br)c(C(=O)O)c1
InChIInChI=1S/C9H9BrO3/c1-5-3-6(13-2)4-7(8(5)10)9(11)12/h3-4H,1-2H3,(H,11,12)
InChIKeyOEHDWSKLTWRFOM-UHFFFAOYSA-N
MW245.07 g/mol
LogP2.46
Rot. Bonds2

About 2-bromo-5-methoxy-3-methylbenzoic acid

2-bromo-5-methoxy-3-methylbenzoic acid (PubChem CID 15227362) has the molecular formula C9H9BrO3 and a molecular weight of 245.07 g/mol. Its IUPAC name is 2-bromo-5-methoxy-3-methylbenzoic acid.

Molecular Properties

Compound Name2-bromo-5-methoxy-3-methylbenzoic acid
PubChem CID15227362
Molecular FormulaC9H9BrO3
Molecular Weight245.07 g/mol
Exact Mass243.97
IUPAC Name2-bromo-5-methoxy-3-methylbenzoic acid
SMILESCOc1cc(C)c(Br)c(C(=O)O)c1
InChIInChI=1S/C9H9BrO3/c1-5-3-6(13-2)4-7(8(5)10)9(11)12/h3-4H,1-2H3,(H,11,12)
InChIKeyOEHDWSKLTWRFOM-UHFFFAOYSA-N
XLogP2.46
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.07
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-5-methoxy-3-methylbenzoyl chloride
CID 171004545
5-methoxy-3-methyl-2-sulfanylbenzoic acid
CID 91874590
3-amino-1-(2-bromo-5-methoxy-3-methylphenyl)propan-1-one
CID 84809538
2,5-dibromo-3-methylbenzoic acid
CID 11850381
5-methoxy-2-methoxycarbonyl-3-methylbenzoic acid
CID 14207577
2-bromo-5-hydroxy-3-methylbenzoic acid
CID 66726623
2-amino-5-(4-bromo-3,5-dimethylphenoxy)-3-methylbenzoic acid
CID 107722649
2-amino-5-methoxybenzene-1,3-dicarboxylic acid
CID 66762655
2-bromo-3-(2-bromo-5-methoxybenzoyl)oxy-5-methoxybenzoic acid
CID 155797286
3-bromo-2-methoxy-4,5-dimethylbenzoic acid
CID 50882990
2-amino-5-methoxybenzoic acid;hydrochloride
CID 15618229
1-(2-hydroxy-5-methoxy-3-methylphenyl)ethanone
CID 12616793

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-methoxy-3-methylbenzoic acid?
The IUPAC name of 2-bromo-5-methoxy-3-methylbenzoic acid (CID 15227362) is 2-bromo-5-methoxy-3-methylbenzoic acid.
What is the SMILES notation for 2-bromo-5-methoxy-3-methylbenzoic acid?
The canonical SMILES for 2-bromo-5-methoxy-3-methylbenzoic acid is COc1cc(C)c(Br)c(C(=O)O)c1.
What is the InChIKey of 2-bromo-5-methoxy-3-methylbenzoic acid?
The InChIKey is OEHDWSKLTWRFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO3/c1-5-3-6(13-2)4-7(8(5)10)9(11)12/h3-4H,1-2H3,(H,11,12).
What are the key properties of 2-bromo-5-methoxy-3-methylbenzoic acid?
2-bromo-5-methoxy-3-methylbenzoic acid has a molecular weight of 245.07 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-methoxy-3-methylbenzoic acid is sourced from PubChem (CID 15227362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).