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

C12H6BrFN2O5 — CID 104629655

IUPAC4-[(3-bromo-5-nitro-2-pyridinyl)oxy]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(Oc2ncc([N+](=O)[O-])cc2Br)cc1F
InChIInChI=1S/C12H6BrFN2O5/c13-9-3-6(16(19)20)5-15-11(9)21-7-1-2-8(12(17)18)10(14)4-7/h1-5H,(H,17,18)
InChIKeyKERYDBREXGBKLA-UHFFFAOYSA-N
MW357.09 g/mol
LogP3.38
Rot. Bonds4

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

4-[(3-bromo-5-nitro-2-pyridinyl)oxy]-2-fluorobenzoic acid (PubChem CID 104629655) has the molecular formula C12H6BrFN2O5 and a molecular weight of 357.09 g/mol. Its IUPAC name is 4-[(3-bromo-5-nitro-2-pyridinyl)oxy]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(3-bromo-5-nitro-2-pyridinyl)oxy]-2-fluorobenzoic acid
PubChem CID104629655
Molecular FormulaC12H6BrFN2O5
Molecular Weight357.09 g/mol
Exact Mass355.94
IUPAC Name4-[(3-bromo-5-nitro-2-pyridinyl)oxy]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(Oc2ncc([N+](=O)[O-])cc2Br)cc1F
InChIInChI=1S/C12H6BrFN2O5/c13-9-3-6(16(19)20)5-15-11(9)21-7-1-2-8(12(17)18)10(14)4-7/h1-5H,(H,17,18)
InChIKeyKERYDBREXGBKLA-UHFFFAOYSA-N
XLogP3.38
TPSA102.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.09
LogP ≤ 53.38
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-chloro-5-nitro-2-pyridinyl)oxy]-2-fluorobenzoic acid
CID 104629656
2-(3-bromo-4-fluorophenoxy)-5-nitropyridine-3-carboxylic acid
CID 104629546
3-bromo-2-(3-bromo-4-fluorophenoxy)-5-nitropyridine
CID 83235893
2-[(3-bromo-5-nitro-2-pyridinyl)oxy]-5-chlorobenzoic acid
CID 79531145
2-[3-[(3-bromo-5-nitro-2-pyridinyl)oxy]phenyl]acetic acid
CID 79531149
2-(3-bromophenoxy)-5-nitropyridine-3-carboxylic acid
CID 104629363
2-(2-bromo-5-fluorophenoxy)-5-nitropyridine-3-carboxylic acid
CID 104629517
5-[(3-bromo-5-chloro-2-pyridinyl)oxy]-2-nitrobenzoic acid
CID 107077846
5-[(3-bromo-5-nitro-2-pyridinyl)oxy]-2,3-dihydroinden-1-one
CID 133486479
2-fluoro-4-[(5-nitropyrimidin-2-yl)amino]benzoic acid
CID 107793335
5-(4-bromo-3-fluorophenoxy)-2-nitrobenzoic acid
CID 65203349
2-(3-bromo-4-fluorophenoxy)-5-nitrobenzoic acid
CID 83231977

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-5-nitro-2-pyridinyl)oxy]-2-fluorobenzoic acid?
The IUPAC name of 4-[(3-bromo-5-nitro-2-pyridinyl)oxy]-2-fluorobenzoic acid (CID 104629655) is 4-[(3-bromo-5-nitro-2-pyridinyl)oxy]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[(3-bromo-5-nitro-2-pyridinyl)oxy]-2-fluorobenzoic acid?
The canonical SMILES for 4-[(3-bromo-5-nitro-2-pyridinyl)oxy]-2-fluorobenzoic acid is O=C(O)c1ccc(Oc2ncc([N+](=O)[O-])cc2Br)cc1F.
What is the InChIKey of 4-[(3-bromo-5-nitro-2-pyridinyl)oxy]-2-fluorobenzoic acid?
The InChIKey is KERYDBREXGBKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrFN2O5/c13-9-3-6(16(19)20)5-15-11(9)21-7-1-2-8(12(17)18)10(14)4-7/h1-5H,(H,17,18).
What are the key properties of 4-[(3-bromo-5-nitro-2-pyridinyl)oxy]-2-fluorobenzoic acid?
4-[(3-bromo-5-nitro-2-pyridinyl)oxy]-2-fluorobenzoic acid has a molecular weight of 357.09 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-5-nitro-2-pyridinyl)oxy]-2-fluorobenzoic acid is sourced from PubChem (CID 104629655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).