2-bromo-6-methoxy-4-methylbenzoic acid

C9H9BrO3 — CID 84802763

IUPAC2-bromo-6-methoxy-4-methylbenzoic acid
SMILESCOc1cc(C)cc(Br)c1C(=O)O
InChIInChI=1S/C9H9BrO3/c1-5-3-6(10)8(9(11)12)7(4-5)13-2/h3-4H,1-2H3,(H,11,12)
InChIKeyPLHNHOOUIZYVCC-UHFFFAOYSA-N
MW245.07 g/mol
LogP2.46
Rot. Bonds2

About 2-bromo-6-methoxy-4-methylbenzoic acid

2-bromo-6-methoxy-4-methylbenzoic acid (PubChem CID 84802763) has the molecular formula C9H9BrO3 and a molecular weight of 245.07 g/mol. Its IUPAC name is 2-bromo-6-methoxy-4-methylbenzoic acid.

Molecular Properties

Compound Name2-bromo-6-methoxy-4-methylbenzoic acid
PubChem CID84802763
Molecular FormulaC9H9BrO3
Molecular Weight245.07 g/mol
Exact Mass243.97
IUPAC Name2-bromo-6-methoxy-4-methylbenzoic acid
SMILESCOc1cc(C)cc(Br)c1C(=O)O
InChIInChI=1S/C9H9BrO3/c1-5-3-6(10)8(9(11)12)7(4-5)13-2/h3-4H,1-2H3,(H,11,12)
InChIKeyPLHNHOOUIZYVCC-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

methyl 2-bromo-6-methoxy-4-methylbenzoate
CID 131571663
3-methoxy-5-methylphthalic acid
CID 12908895
1-(2-bromo-6-methoxy-4-methylphenyl)-2-(methylamino)ethanone
CID 84809527
2-(carboxymethyl)-6-methoxy-4-methylbenzoic acid
CID 13308736
2-bromo-6-fluoro-4-methylbenzoic acid
CID 119019979
2-(2-bromo-6-methoxy-4-methylphenoxy)acetic acid
CID 172907938
6-bromo-2,3-dimethoxybenzoic acid
CID 11054430
(2-bromo-4,6-dimethoxyphenyl)-(3-bromo-5-methylphenyl)methanone
CID 104851039
2-amino-3-bromo-6-methoxybenzoic acid
CID 62378772
2-chloro-6-methoxy-4-methylbenzoyl chloride
CID 171008459
2-amino-4-methoxy-6-methylbenzene-1,3-dicarboxylic acid
CID 151960724
3-(2,6-dibromo-4-methylphenoxy)-6-hydroxyphthalic acid
CID 14644844

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-methoxy-4-methylbenzoic acid?
The IUPAC name of 2-bromo-6-methoxy-4-methylbenzoic acid (CID 84802763) is 2-bromo-6-methoxy-4-methylbenzoic acid.
What is the SMILES notation for 2-bromo-6-methoxy-4-methylbenzoic acid?
The canonical SMILES for 2-bromo-6-methoxy-4-methylbenzoic acid is COc1cc(C)cc(Br)c1C(=O)O.
What is the InChIKey of 2-bromo-6-methoxy-4-methylbenzoic acid?
The InChIKey is PLHNHOOUIZYVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO3/c1-5-3-6(10)8(9(11)12)7(4-5)13-2/h3-4H,1-2H3,(H,11,12).
What are the key properties of 2-bromo-6-methoxy-4-methylbenzoic acid?
2-bromo-6-methoxy-4-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-6-methoxy-4-methylbenzoic acid is sourced from PubChem (CID 84802763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).