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

C12H6BrClN2O5 — CID 79531145

IUPAC2-[(3-bromo-5-nitro-2-pyridinyl)oxy]-5-chlorobenzoic acid
SMILESO=C(O)c1cc(Cl)ccc1Oc1ncc([N+](=O)[O-])cc1Br
InChIInChI=1S/C12H6BrClN2O5/c13-9-4-7(16(19)20)5-15-11(9)21-10-2-1-6(14)3-8(10)12(17)18/h1-5H,(H,17,18)
InChIKeyDICPWUPIXFCRKT-UHFFFAOYSA-N
MW373.55 g/mol
LogP3.90
Rot. Bonds4

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

2-[(3-bromo-5-nitro-2-pyridinyl)oxy]-5-chlorobenzoic acid (PubChem CID 79531145) has the molecular formula C12H6BrClN2O5 and a molecular weight of 373.55 g/mol. Its IUPAC name is 2-[(3-bromo-5-nitro-2-pyridinyl)oxy]-5-chlorobenzoic acid.

Molecular Properties

Compound Name2-[(3-bromo-5-nitro-2-pyridinyl)oxy]-5-chlorobenzoic acid
PubChem CID79531145
Molecular FormulaC12H6BrClN2O5
Molecular Weight373.55 g/mol
Exact Mass371.91
IUPAC Name2-[(3-bromo-5-nitro-2-pyridinyl)oxy]-5-chlorobenzoic acid
SMILESO=C(O)c1cc(Cl)ccc1Oc1ncc([N+](=O)[O-])cc1Br
InChIInChI=1S/C12H6BrClN2O5/c13-9-4-7(16(19)20)5-15-11(9)21-10-2-1-6(14)3-8(10)12(17)18/h1-5H,(H,17,18)
InChIKeyDICPWUPIXFCRKT-UHFFFAOYSA-N
XLogP3.90
TPSA102.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.55
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(3-bromo-5-nitro-2-pyridinyl)oxy]-2-fluorobenzoic acid
CID 104629655
3-bromo-2-(5-bromo-2-chlorophenoxy)-5-nitropyridine
CID 79534868
5-chloro-2-(2-fluoro-4-nitrophenoxy)benzoic acid
CID 61395827
2-(3-bromo-4-fluorophenoxy)-5-nitropyridine-3-carboxylic acid
CID 104629546
5-chloro-2-(3-methyl-5-nitroimidazol-4-yl)oxybenzoic acid
CID 61395703
2-(2-bromo-5-fluorophenoxy)-5-nitropyridine-3-carboxylic acid
CID 104629517
2-[(3-bromo-5-methyl-2-pyridinyl)oxy]-4-chlorobenzoic acid
CID 105368501
2-[(3,5-dinitro-2-pyridinyl)oxy]benzoic acid
CID 134120284
2-[(3-bromo-5-chloro-2-pyridinyl)oxy]-5-methoxybenzoic acid
CID 114838080
3-bromo-2-(3-bromo-4-fluorophenoxy)-5-nitropyridine
CID 83235893
3-bromo-5-chloro-2-(2-methoxy-4-nitrophenoxy)pyridine
CID 114837726
methyl 5-chloro-2-[(5-nitro-2-pyridinyl)oxy]benzoate
CID 69420575

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-5-nitro-2-pyridinyl)oxy]-5-chlorobenzoic acid?
The IUPAC name of 2-[(3-bromo-5-nitro-2-pyridinyl)oxy]-5-chlorobenzoic acid (CID 79531145) is 2-[(3-bromo-5-nitro-2-pyridinyl)oxy]-5-chlorobenzoic acid.
What is the SMILES notation for 2-[(3-bromo-5-nitro-2-pyridinyl)oxy]-5-chlorobenzoic acid?
The canonical SMILES for 2-[(3-bromo-5-nitro-2-pyridinyl)oxy]-5-chlorobenzoic acid is O=C(O)c1cc(Cl)ccc1Oc1ncc([N+](=O)[O-])cc1Br.
What is the InChIKey of 2-[(3-bromo-5-nitro-2-pyridinyl)oxy]-5-chlorobenzoic acid?
The InChIKey is DICPWUPIXFCRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrClN2O5/c13-9-4-7(16(19)20)5-15-11(9)21-10-2-1-6(14)3-8(10)12(17)18/h1-5H,(H,17,18).
What are the key properties of 2-[(3-bromo-5-nitro-2-pyridinyl)oxy]-5-chlorobenzoic acid?
2-[(3-bromo-5-nitro-2-pyridinyl)oxy]-5-chlorobenzoic acid has a molecular weight of 373.55 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-5-nitro-2-pyridinyl)oxy]-5-chlorobenzoic acid is sourced from PubChem (CID 79531145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).