2-[(3-bromo-5-methyl-2-pyridinyl)oxy]-4-chlorobenzoic acid

C13H9BrClNO3 — CID 105368501

IUPAC2-[(3-bromo-5-methyl-2-pyridinyl)oxy]-4-chlorobenzoic acid
SMILESCc1cnc(Oc2cc(Cl)ccc2C(=O)O)c(Br)c1
InChIInChI=1S/C13H9BrClNO3/c1-7-4-10(14)12(16-6-7)19-11-5-8(15)2-3-9(11)13(17)18/h2-6H,1H3,(H,17,18)
InChIKeyXQCVPJHQZAJLLH-UHFFFAOYSA-N
MW342.58 g/mol
LogP4.30
Rot. Bonds3

About 2-[(3-bromo-5-methyl-2-pyridinyl)oxy]-4-chlorobenzoic acid

2-[(3-bromo-5-methyl-2-pyridinyl)oxy]-4-chlorobenzoic acid (PubChem CID 105368501) has the molecular formula C13H9BrClNO3 and a molecular weight of 342.58 g/mol. Its IUPAC name is 2-[(3-bromo-5-methyl-2-pyridinyl)oxy]-4-chlorobenzoic acid.

Molecular Properties

Compound Name2-[(3-bromo-5-methyl-2-pyridinyl)oxy]-4-chlorobenzoic acid
PubChem CID105368501
Molecular FormulaC13H9BrClNO3
Molecular Weight342.58 g/mol
Exact Mass340.95
IUPAC Name2-[(3-bromo-5-methyl-2-pyridinyl)oxy]-4-chlorobenzoic acid
SMILESCc1cnc(Oc2cc(Cl)ccc2C(=O)O)c(Br)c1
InChIInChI=1S/C13H9BrClNO3/c1-7-4-10(14)12(16-6-7)19-11-5-8(15)2-3-9(11)13(17)18/h2-6H,1H3,(H,17,18)
InChIKeyXQCVPJHQZAJLLH-UHFFFAOYSA-N
XLogP4.30
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.58
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-[(3-bromo-5-methyl-2-pyridinyl)oxy]benzoic acid
CID 107730186
3-bromo-2-(2-bromo-4-chlorophenoxy)-5-methylpyridine
CID 105368214
2-[(3-bromo-5-nitro-2-pyridinyl)oxy]-5-chlorobenzoic acid
CID 79531145
2-(2-bromo-4-methylphenoxy)-5-chlorobenzoic acid
CID 63461818
2-[(3-bromo-5-chloro-2-pyridinyl)oxy]-5-methoxybenzoic acid
CID 114838080
2-(4-bromophenoxy)-4-chlorobenzoic acid
CID 55225362
4-bromo-2-(4-chloro-2-methylphenoxy)benzoic acid
CID 43364863
2-[(3-bromo-5-methyl-2-pyridinyl)oxy]phenol
CID 105367477
2-(2-bromo-4-methylphenoxy)-4-methylbenzoic acid
CID 63513152
2-(3-chlorophenoxy)-4-methylbenzoic acid
CID 55107381
3-bromo-2-(2,3-dichlorophenoxy)-5-methylpyridine
CID 105368244
4-chloro-2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoic acid
CID 15611931

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-5-methyl-2-pyridinyl)oxy]-4-chlorobenzoic acid?
The IUPAC name of 2-[(3-bromo-5-methyl-2-pyridinyl)oxy]-4-chlorobenzoic acid (CID 105368501) is 2-[(3-bromo-5-methyl-2-pyridinyl)oxy]-4-chlorobenzoic acid.
What is the SMILES notation for 2-[(3-bromo-5-methyl-2-pyridinyl)oxy]-4-chlorobenzoic acid?
The canonical SMILES for 2-[(3-bromo-5-methyl-2-pyridinyl)oxy]-4-chlorobenzoic acid is Cc1cnc(Oc2cc(Cl)ccc2C(=O)O)c(Br)c1.
What is the InChIKey of 2-[(3-bromo-5-methyl-2-pyridinyl)oxy]-4-chlorobenzoic acid?
The InChIKey is XQCVPJHQZAJLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClNO3/c1-7-4-10(14)12(16-6-7)19-11-5-8(15)2-3-9(11)13(17)18/h2-6H,1H3,(H,17,18).
What are the key properties of 2-[(3-bromo-5-methyl-2-pyridinyl)oxy]-4-chlorobenzoic acid?
2-[(3-bromo-5-methyl-2-pyridinyl)oxy]-4-chlorobenzoic acid has a molecular weight of 342.58 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-5-methyl-2-pyridinyl)oxy]-4-chlorobenzoic acid is sourced from PubChem (CID 105368501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).