5-[(3-bromo-5-chloro-2-pyridinyl)oxy]-2-nitrobenzoic acid

C12H6BrClN2O5 — CID 107077846

IUPAC5-[(3-bromo-5-chloro-2-pyridinyl)oxy]-2-nitrobenzoic acid
SMILESO=C(O)c1cc(Oc2ncc(Cl)cc2Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H6BrClN2O5/c13-9-3-6(14)5-15-11(9)21-7-1-2-10(16(19)20)8(4-7)12(17)18/h1-5H,(H,17,18)
InChIKeyDJRIIEPZSWKWGS-UHFFFAOYSA-N
MW373.55 g/mol
LogP3.90
Rot. Bonds4

About 5-[(3-bromo-5-chloro-2-pyridinyl)oxy]-2-nitrobenzoic acid

5-[(3-bromo-5-chloro-2-pyridinyl)oxy]-2-nitrobenzoic acid (PubChem CID 107077846) has the molecular formula C12H6BrClN2O5 and a molecular weight of 373.55 g/mol. Its IUPAC name is 5-[(3-bromo-5-chloro-2-pyridinyl)oxy]-2-nitrobenzoic acid.

Molecular Properties

Compound Name5-[(3-bromo-5-chloro-2-pyridinyl)oxy]-2-nitrobenzoic acid
PubChem CID107077846
Molecular FormulaC12H6BrClN2O5
Molecular Weight373.55 g/mol
Exact Mass371.91
IUPAC Name5-[(3-bromo-5-chloro-2-pyridinyl)oxy]-2-nitrobenzoic acid
SMILESO=C(O)c1cc(Oc2ncc(Cl)cc2Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H6BrClN2O5/c13-9-3-6(14)5-15-11(9)21-7-1-2-10(16(19)20)8(4-7)12(17)18/h1-5H,(H,17,18)
InChIKeyDJRIIEPZSWKWGS-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

2-[(3-bromo-5-chloro-2-pyridinyl)oxy]-5-methoxybenzoic acid
CID 114838080
3-bromo-5-chloro-2-(3-nitrophenoxy)pyridine
CID 114837695
5-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)oxy]-2-nitrobenzoic acid
CID 107077957
5-[(3-chloro-4-pyridinyl)oxy]-2-nitrobenzoic acid
CID 107077869
5-(4-bromo-3-fluorophenoxy)-2-nitrobenzoic acid
CID 65203349
5-(3-cyanopyrazin-2-yl)oxy-2-nitrobenzoic acid
CID 107077810
2-amino-5-[(3,5-dichloro-2-pyridinyl)oxy]benzoic acid
CID 43566444
4-[(3-bromo-5-nitro-2-pyridinyl)oxy]-2-fluorobenzoic acid
CID 104629655
5-(4-methyl-3-oxopyrazin-2-yl)oxy-2-nitrobenzoic acid
CID 107077887
5-(3,6-dichloropyridazin-4-yl)oxy-2-nitrobenzoic acid
CID 107077783
2-[(3-bromo-5-nitro-2-pyridinyl)oxy]-5-chlorobenzoic acid
CID 79531145
5-(4-chloro-3-fluorophenoxy)-2-nitrobenzoic acid
CID 82717911

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-5-chloro-2-pyridinyl)oxy]-2-nitrobenzoic acid?
The IUPAC name of 5-[(3-bromo-5-chloro-2-pyridinyl)oxy]-2-nitrobenzoic acid (CID 107077846) is 5-[(3-bromo-5-chloro-2-pyridinyl)oxy]-2-nitrobenzoic acid.
What is the SMILES notation for 5-[(3-bromo-5-chloro-2-pyridinyl)oxy]-2-nitrobenzoic acid?
The canonical SMILES for 5-[(3-bromo-5-chloro-2-pyridinyl)oxy]-2-nitrobenzoic acid is O=C(O)c1cc(Oc2ncc(Cl)cc2Br)ccc1[N+](=O)[O-].
What is the InChIKey of 5-[(3-bromo-5-chloro-2-pyridinyl)oxy]-2-nitrobenzoic acid?
The InChIKey is DJRIIEPZSWKWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrClN2O5/c13-9-3-6(14)5-15-11(9)21-7-1-2-10(16(19)20)8(4-7)12(17)18/h1-5H,(H,17,18).
What are the key properties of 5-[(3-bromo-5-chloro-2-pyridinyl)oxy]-2-nitrobenzoic acid?
5-[(3-bromo-5-chloro-2-pyridinyl)oxy]-2-nitrobenzoic 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 5-[(3-bromo-5-chloro-2-pyridinyl)oxy]-2-nitrobenzoic acid is sourced from PubChem (CID 107077846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).