4-fluoro-2-[(4-methyl-5-nitro-2-pyridinyl)oxy]benzoic acid

C13H9FN2O5 — CID 107016475

IUPAC4-fluoro-2-[(4-methyl-5-nitro-2-pyridinyl)oxy]benzoic acid
SMILESCc1cc(Oc2cc(F)ccc2C(=O)O)ncc1[N+](=O)[O-]
InChIInChI=1S/C13H9FN2O5/c1-7-4-12(15-6-10(7)16(19)20)21-11-5-8(14)2-3-9(11)13(17)18/h2-6H,1H3,(H,17,18)
InChIKeyGKJBVFCBLVFKQL-UHFFFAOYSA-N
MW292.22 g/mol
LogP2.93
Rot. Bonds4

About 4-fluoro-2-[(4-methyl-5-nitro-2-pyridinyl)oxy]benzoic acid

4-fluoro-2-[(4-methyl-5-nitro-2-pyridinyl)oxy]benzoic acid (PubChem CID 107016475) has the molecular formula C13H9FN2O5 and a molecular weight of 292.22 g/mol. Its IUPAC name is 4-fluoro-2-[(4-methyl-5-nitro-2-pyridinyl)oxy]benzoic acid.

Molecular Properties

Compound Name4-fluoro-2-[(4-methyl-5-nitro-2-pyridinyl)oxy]benzoic acid
PubChem CID107016475
Molecular FormulaC13H9FN2O5
Molecular Weight292.22 g/mol
Exact Mass292.05
IUPAC Name4-fluoro-2-[(4-methyl-5-nitro-2-pyridinyl)oxy]benzoic acid
SMILESCc1cc(Oc2cc(F)ccc2C(=O)O)ncc1[N+](=O)[O-]
InChIInChI=1S/C13H9FN2O5/c1-7-4-12(15-6-10(7)16(19)20)21-11-5-8(14)2-3-9(11)13(17)18/h2-6H,1H3,(H,17,18)
InChIKeyGKJBVFCBLVFKQL-UHFFFAOYSA-N
XLogP2.93
TPSA102.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.22
LogP ≤ 52.93
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-[(4-methyl-5-nitro-2-pyridinyl)oxy]benzoic acid
CID 79175885
2-methyl-4-[(4-methyl-5-nitro-2-pyridinyl)oxy]benzoic acid
CID 107672545
2-(2,3-difluorophenoxy)-4-methyl-5-nitropyridine
CID 133329231
4-fluoro-2-(2-methyl-3-nitrophenoxy)benzoic acid
CID 107016511
4-fluoro-2-(2-nitrophenoxy)benzoic acid
CID 107016486
4-fluoro-2-(2-methyl-5-nitrophenoxy)benzoic acid
CID 107016608
2-(2-bromo-5-fluorophenoxy)-5-methyl-4-nitropyridine
CID 83267572
2-(5-chloro-2-nitrophenoxy)-4-fluorobenzoic acid
CID 107016662
6-(4-fluoro-2-nitrophenoxy)pyridine-3-carboxylic acid
CID 62369990
6-(2-fluoro-5-methyl-4-nitrophenoxy)pyridine-3-carboxylic acid
CID 114416376
(4-methyl-5-nitro-2-pyridinyl) trifluoromethanesulfonate
CID 86079677
4-methyl-3-[(5-methyl-4-nitro-2-pyridinyl)oxy]benzoic acid
CID 83259628

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(4-methyl-5-nitro-2-pyridinyl)oxy]benzoic acid?
The IUPAC name of 4-fluoro-2-[(4-methyl-5-nitro-2-pyridinyl)oxy]benzoic acid (CID 107016475) is 4-fluoro-2-[(4-methyl-5-nitro-2-pyridinyl)oxy]benzoic acid.
What is the SMILES notation for 4-fluoro-2-[(4-methyl-5-nitro-2-pyridinyl)oxy]benzoic acid?
The canonical SMILES for 4-fluoro-2-[(4-methyl-5-nitro-2-pyridinyl)oxy]benzoic acid is Cc1cc(Oc2cc(F)ccc2C(=O)O)ncc1[N+](=O)[O-].
What is the InChIKey of 4-fluoro-2-[(4-methyl-5-nitro-2-pyridinyl)oxy]benzoic acid?
The InChIKey is GKJBVFCBLVFKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN2O5/c1-7-4-12(15-6-10(7)16(19)20)21-11-5-8(14)2-3-9(11)13(17)18/h2-6H,1H3,(H,17,18).
What are the key properties of 4-fluoro-2-[(4-methyl-5-nitro-2-pyridinyl)oxy]benzoic acid?
4-fluoro-2-[(4-methyl-5-nitro-2-pyridinyl)oxy]benzoic acid has a molecular weight of 292.22 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(4-methyl-5-nitro-2-pyridinyl)oxy]benzoic acid is sourced from PubChem (CID 107016475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).