3-bromo-2-methoxy-4,5-dimethylbenzoic acid

C10H11BrO3 — CID 50882990

IUPAC3-bromo-2-methoxy-4,5-dimethylbenzoic acid
SMILESCOc1c(C(=O)O)cc(C)c(C)c1Br
InChIInChI=1S/C10H11BrO3/c1-5-4-7(10(12)13)9(14-3)8(11)6(5)2/h4H,1-3H3,(H,12,13)
InChIKeyZOFXLYROINAVAZ-UHFFFAOYSA-N
MW259.10 g/mol
LogP2.77
Rot. Bonds2

About 3-bromo-2-methoxy-4,5-dimethylbenzoic acid

3-bromo-2-methoxy-4,5-dimethylbenzoic acid (PubChem CID 50882990) has the molecular formula C10H11BrO3 and a molecular weight of 259.10 g/mol. Its IUPAC name is 3-bromo-2-methoxy-4,5-dimethylbenzoic acid.

Molecular Properties

Compound Name3-bromo-2-methoxy-4,5-dimethylbenzoic acid
PubChem CID50882990
Molecular FormulaC10H11BrO3
Molecular Weight259.10 g/mol
Exact Mass257.99
IUPAC Name3-bromo-2-methoxy-4,5-dimethylbenzoic acid
SMILESCOc1c(C(=O)O)cc(C)c(C)c1Br
InChIInChI=1S/C10H11BrO3/c1-5-4-7(10(12)13)9(14-3)8(11)6(5)2/h4H,1-3H3,(H,12,13)
InChIKeyZOFXLYROINAVAZ-UHFFFAOYSA-N
XLogP2.77
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.10
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-bromo-2-methoxy-4,5-dimethylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-2-hydroxy-4-methoxy-5-methylbenzoic acid
CID 84806657
3,4-dibromo-2-methoxybenzoic acid
CID 171002402
2-methoxy-5-methylbenzene-1,3-dicarboxylic acid
CID 59710724
3,5-dibromo-2-methoxybenzoic acid
CID 643392
methyl 2-bromo-4-methoxy-3,5-dimethylbenzoate
CID 57495652
2-bromo-5-methoxy-3-methylbenzoic acid
CID 15227362
2-bromo-3,4-dimethylbenzoic acid
CID 20520739
4-bromo-3-hydroxy-2,5-dimethylbenzoic acid
CID 84802761
dimethyl 3-bromo-4,5-dimethylbenzene-1,2-dicarboxylate
CID 164920115
3-bromo-2,4-dihydroxy-5-methylbenzoic acid
CID 84803245
5-cyano-2-methoxy-3-methylbenzoic acid
CID 131074131
5-fluoro-4-hydroxy-2-methoxy-3-methylbenzoic acid
CID 19691011

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-methoxy-4,5-dimethylbenzoic acid?
The IUPAC name of 3-bromo-2-methoxy-4,5-dimethylbenzoic acid (CID 50882990) is 3-bromo-2-methoxy-4,5-dimethylbenzoic acid.
What is the SMILES notation for 3-bromo-2-methoxy-4,5-dimethylbenzoic acid?
The canonical SMILES for 3-bromo-2-methoxy-4,5-dimethylbenzoic acid is COc1c(C(=O)O)cc(C)c(C)c1Br.
What is the InChIKey of 3-bromo-2-methoxy-4,5-dimethylbenzoic acid?
The InChIKey is ZOFXLYROINAVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO3/c1-5-4-7(10(12)13)9(14-3)8(11)6(5)2/h4H,1-3H3,(H,12,13).
What are the key properties of 3-bromo-2-methoxy-4,5-dimethylbenzoic acid?
3-bromo-2-methoxy-4,5-dimethylbenzoic acid has a molecular weight of 259.10 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-methoxy-4,5-dimethylbenzoic acid is sourced from PubChem (CID 50882990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).