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

C12H7BrClNO3 — CID 113452226

IUPAC2-[(3-bromo-4-pyridinyl)oxy]-5-chlorobenzoic acid
SMILESO=C(O)c1cc(Cl)ccc1Oc1ccncc1Br
InChIInChI=1S/C12H7BrClNO3/c13-9-6-15-4-3-11(9)18-10-2-1-7(14)5-8(10)12(16)17/h1-6H,(H,16,17)
InChIKeyVTFJBQRDHGNZHV-UHFFFAOYSA-N
MW328.55 g/mol
LogP3.99
Rot. Bonds3

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

2-[(3-bromo-4-pyridinyl)oxy]-5-chlorobenzoic acid (PubChem CID 113452226) has the molecular formula C12H7BrClNO3 and a molecular weight of 328.55 g/mol. Its IUPAC name is 2-[(3-bromo-4-pyridinyl)oxy]-5-chlorobenzoic acid.

Molecular Properties

Compound Name2-[(3-bromo-4-pyridinyl)oxy]-5-chlorobenzoic acid
PubChem CID113452226
Molecular FormulaC12H7BrClNO3
Molecular Weight328.55 g/mol
Exact Mass326.93
IUPAC Name2-[(3-bromo-4-pyridinyl)oxy]-5-chlorobenzoic acid
SMILESO=C(O)c1cc(Cl)ccc1Oc1ccncc1Br
InChIInChI=1S/C12H7BrClNO3/c13-9-6-15-4-3-11(9)18-10-2-1-7(14)5-8(10)12(16)17/h1-6H,(H,16,17)
InChIKeyVTFJBQRDHGNZHV-UHFFFAOYSA-N
XLogP3.99
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.55
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3-bromo-4-pyridinyl)oxy]-3-chlorobenzoic acid
CID 104779128
5-bromo-2-[(3-chloro-4-pyridinyl)oxy]benzoic acid
CID 113434920
2-(2-bromo-4-methylphenoxy)-5-chlorobenzoic acid
CID 63461818
2-(2-bromo-4-methoxyphenoxy)-5-chlorobenzoic acid
CID 104706931
3-(4-chloro-2-methylphenoxy)pyridine-4-carboxylic acid
CID 114288885
4-(5-bromo-2-fluorophenoxy)pyridine-3-carboxylic acid
CID 114672079
3-[2-(2-bromo-4-chlorophenoxy)ethoxy]pyridine-4-carboxylic acid
CID 81438776
2-(4-bromo-2-chlorophenoxy)-5-chlorobenzoic acid
CID 63459250
4-(3,5-dichlorophenoxy)pyridine-3-carboxylic acid
CID 81225523
2-[(3-bromo-5-nitro-2-pyridinyl)oxy]-5-chlorobenzoic acid
CID 79531145
5-chloro-2-(5-iodopyrimidin-2-yl)oxybenzoic acid
CID 116649327
5-amino-2-(2,4-dichlorophenoxy)benzoic acid
CID 54888100

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-pyridinyl)oxy]-5-chlorobenzoic acid?
The IUPAC name of 2-[(3-bromo-4-pyridinyl)oxy]-5-chlorobenzoic acid (CID 113452226) is 2-[(3-bromo-4-pyridinyl)oxy]-5-chlorobenzoic acid.
What is the SMILES notation for 2-[(3-bromo-4-pyridinyl)oxy]-5-chlorobenzoic acid?
The canonical SMILES for 2-[(3-bromo-4-pyridinyl)oxy]-5-chlorobenzoic acid is O=C(O)c1cc(Cl)ccc1Oc1ccncc1Br.
What is the InChIKey of 2-[(3-bromo-4-pyridinyl)oxy]-5-chlorobenzoic acid?
The InChIKey is VTFJBQRDHGNZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrClNO3/c13-9-6-15-4-3-11(9)18-10-2-1-7(14)5-8(10)12(16)17/h1-6H,(H,16,17).
What are the key properties of 2-[(3-bromo-4-pyridinyl)oxy]-5-chlorobenzoic acid?
2-[(3-bromo-4-pyridinyl)oxy]-5-chlorobenzoic acid has a molecular weight of 328.55 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-pyridinyl)oxy]-5-chlorobenzoic acid is sourced from PubChem (CID 113452226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).