5-bromo-2-methoxy-4-methylbenzoic acid

C9H9BrO3 — CID 18687393

IUPAC5-bromo-2-methoxy-4-methylbenzoic acid
SMILESCOc1cc(C)c(Br)cc1C(=O)O
InChIInChI=1S/C9H9BrO3/c1-5-3-8(13-2)6(9(11)12)4-7(5)10/h3-4H,1-2H3,(H,11,12)
InChIKeyJQSRUIYBQNPWQR-UHFFFAOYSA-N
MW245.07 g/mol
LogP2.46
Rot. Bonds2

About 5-bromo-2-methoxy-4-methylbenzoic acid

5-bromo-2-methoxy-4-methylbenzoic acid (PubChem CID 18687393) has the molecular formula C9H9BrO3 and a molecular weight of 245.07 g/mol. Its IUPAC name is 5-bromo-2-methoxy-4-methylbenzoic acid.

Molecular Properties

Compound Name5-bromo-2-methoxy-4-methylbenzoic acid
PubChem CID18687393
Molecular FormulaC9H9BrO3
Molecular Weight245.07 g/mol
Exact Mass243.97
IUPAC Name5-bromo-2-methoxy-4-methylbenzoic acid
SMILESCOc1cc(C)c(Br)cc1C(=O)O
InChIInChI=1S/C9H9BrO3/c1-5-3-8(13-2)6(9(11)12)4-7(5)10/h3-4H,1-2H3,(H,11,12)
InChIKeyJQSRUIYBQNPWQR-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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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methoxy-4-methylbenzoic acid?
The IUPAC name of 5-bromo-2-methoxy-4-methylbenzoic acid (CID 18687393) is 5-bromo-2-methoxy-4-methylbenzoic acid.
What is the SMILES notation for 5-bromo-2-methoxy-4-methylbenzoic acid?
The canonical SMILES for 5-bromo-2-methoxy-4-methylbenzoic acid is COc1cc(C)c(Br)cc1C(=O)O.
What is the InChIKey of 5-bromo-2-methoxy-4-methylbenzoic acid?
The InChIKey is JQSRUIYBQNPWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO3/c1-5-3-8(13-2)6(9(11)12)4-7(5)10/h3-4H,1-2H3,(H,11,12).
What are the key properties of 5-bromo-2-methoxy-4-methylbenzoic acid?
5-bromo-2-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 5-bromo-2-methoxy-4-methylbenzoic acid is sourced from PubChem (CID 18687393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).