5-bromo-2-ethoxybenzoic acid

C9H9BrO3 — CID 5209920

IUPAC5-bromo-2-ethoxybenzoic acid
SMILESCCOc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C9H9BrO3/c1-2-13-8-4-3-6(10)5-7(8)9(11)12/h3-5H,2H2,1H3,(H,11,12)
InChIKeyZCFIATVCNUJMDP-UHFFFAOYSA-N
MW245.07 g/mol
LogP2.55
Rot. Bonds3

About 5-bromo-2-ethoxybenzoic acid

5-bromo-2-ethoxybenzoic acid (PubChem CID 5209920) has the molecular formula C9H9BrO3 and a molecular weight of 245.07 g/mol. Its IUPAC name is 5-bromo-2-ethoxybenzoic acid.

Molecular Properties

Compound Name5-bromo-2-ethoxybenzoic acid
PubChem CID5209920
Molecular FormulaC9H9BrO3
Molecular Weight245.07 g/mol
Exact Mass243.97
IUPAC Name5-bromo-2-ethoxybenzoic acid
SMILESCCOc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C9H9BrO3/c1-2-13-8-4-3-6(10)5-7(8)9(11)12/h3-5H,2H2,1H3,(H,11,12)
InChIKeyZCFIATVCNUJMDP-UHFFFAOYSA-N
XLogP2.55
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.07
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Aspirin
CID 2244
2-Methoxybenzoic acid
CID 11370
Ethyl 2-Methoxybenzoate
CID 81784
6-Bromoflavone
CID 466276
5-Bromosalicylic acid
CID 6972
2-(4-Bromo-2-formylphenoxy)acetic acid
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2-Ethoxybenzoic acid
CID 67252
2-(5-bromo-2-hydroxyphenyl)-6-methyl-4H-chromen-4-one
CID 1188139
2-((1-Oxopentyl)oxy)benzoic acid
CID 135269
2-(2-Acetyl-4-bromophenoxy)acetic acid
CID 19261363
2-[(2-bromophenyl)methoxy]benzoic Acid
CID 2160985
3,5-Dibromo-2-methoxybenzoic acid
CID 643392

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-ethoxybenzoic acid?
The IUPAC name of 5-bromo-2-ethoxybenzoic acid (CID 5209920) is 5-bromo-2-ethoxybenzoic acid.
What is the SMILES notation for 5-bromo-2-ethoxybenzoic acid?
The canonical SMILES for 5-bromo-2-ethoxybenzoic acid is CCOc1ccc(Br)cc1C(=O)O.
What is the InChIKey of 5-bromo-2-ethoxybenzoic acid?
The InChIKey is ZCFIATVCNUJMDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO3/c1-2-13-8-4-3-6(10)5-7(8)9(11)12/h3-5H,2H2,1H3,(H,11,12).
What are the key properties of 5-bromo-2-ethoxybenzoic acid?
5-bromo-2-ethoxybenzoic acid has a molecular weight of 245.07 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-ethoxybenzoic acid is sourced from PubChem (CID 5209920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).