4-[(3-bromo-2-pyridinyl)oxy]-3-methylbenzoic acid

C13H10BrNO3 — CID 107672787

IUPAC4-[(3-bromo-2-pyridinyl)oxy]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1Oc1ncccc1Br
InChIInChI=1S/C13H10BrNO3/c1-8-7-9(13(16)17)4-5-11(8)18-12-10(14)3-2-6-15-12/h2-7H,1H3,(H,16,17)
InChIKeyOVZHVOCNSPVAQA-UHFFFAOYSA-N
MW308.13 g/mol
LogP3.64
Rot. Bonds3

About 4-[(3-bromo-2-pyridinyl)oxy]-3-methylbenzoic acid

4-[(3-bromo-2-pyridinyl)oxy]-3-methylbenzoic acid (PubChem CID 107672787) has the molecular formula C13H10BrNO3 and a molecular weight of 308.13 g/mol. Its IUPAC name is 4-[(3-bromo-2-pyridinyl)oxy]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[(3-bromo-2-pyridinyl)oxy]-3-methylbenzoic acid
PubChem CID107672787
Molecular FormulaC13H10BrNO3
Molecular Weight308.13 g/mol
Exact Mass306.98
IUPAC Name4-[(3-bromo-2-pyridinyl)oxy]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1Oc1ncccc1Br
InChIInChI=1S/C13H10BrNO3/c1-8-7-9(13(16)17)4-5-11(8)18-12-10(14)3-2-6-15-12/h2-7H,1H3,(H,16,17)
InChIKeyOVZHVOCNSPVAQA-UHFFFAOYSA-N
XLogP3.64
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.13
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3-bromo-2-pyridinyl)oxy]-3-chlorobenzoic acid
CID 61396283
3-methyl-4-[(2-oxo-1H-pyrazin-3-yl)oxy]benzoic acid
CID 107672841
2-(4-tert-butyl-2-methylphenoxy)pyridine-3-carboxylic acid
CID 43238290
4-[(3-chloro-4-cyano-2-pyridinyl)oxy]-3-methylbenzoic acid
CID 107672883
1-[2-(4-bromo-2-methylphenoxy)-3-pyridinyl]ethanone
CID 114055671
4-methyl-3-(3-methylpyrazin-2-yl)oxybenzoic acid
CID 83063808
4-(2-methoxyphenoxy)-3-methylbenzoic acid
CID 62120451
4-(2-ethoxyphenoxy)-3-methylbenzoic acid
CID 62121144
3-methyl-4-quinoxalin-2-yloxybenzoic acid
CID 107672759
3-chloro-4-[(3-fluoro-2-pyridinyl)oxy]benzoic acid
CID 62733254
4-methyl-3-pyridin-2-yloxybenzoic acid
CID 55031137
4-bromo-3-(5-bromopyrimidin-4-yl)oxybenzoic acid
CID 114103618

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-2-pyridinyl)oxy]-3-methylbenzoic acid?
The IUPAC name of 4-[(3-bromo-2-pyridinyl)oxy]-3-methylbenzoic acid (CID 107672787) is 4-[(3-bromo-2-pyridinyl)oxy]-3-methylbenzoic acid.
What is the SMILES notation for 4-[(3-bromo-2-pyridinyl)oxy]-3-methylbenzoic acid?
The canonical SMILES for 4-[(3-bromo-2-pyridinyl)oxy]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1Oc1ncccc1Br.
What is the InChIKey of 4-[(3-bromo-2-pyridinyl)oxy]-3-methylbenzoic acid?
The InChIKey is OVZHVOCNSPVAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNO3/c1-8-7-9(13(16)17)4-5-11(8)18-12-10(14)3-2-6-15-12/h2-7H,1H3,(H,16,17).
What are the key properties of 4-[(3-bromo-2-pyridinyl)oxy]-3-methylbenzoic acid?
4-[(3-bromo-2-pyridinyl)oxy]-3-methylbenzoic acid has a molecular weight of 308.13 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-2-pyridinyl)oxy]-3-methylbenzoic acid is sourced from PubChem (CID 107672787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).