2-fluoro-5-[(2-methyl-3-pyridinyl)oxy]-4-nitrobenzoic acid

C13H9FN2O5 — CID 104699229

IUPAC2-fluoro-5-[(2-methyl-3-pyridinyl)oxy]-4-nitrobenzoic acid
SMILESCc1ncccc1Oc1cc(C(=O)O)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H9FN2O5/c1-7-11(3-2-4-15-7)21-12-5-8(13(17)18)9(14)6-10(12)16(19)20/h2-6H,1H3,(H,17,18)
InChIKeyVBKOMNXFKLXJMF-UHFFFAOYSA-N
MW292.22 g/mol
LogP2.93
Rot. Bonds4

About 2-fluoro-5-[(2-methyl-3-pyridinyl)oxy]-4-nitrobenzoic acid

2-fluoro-5-[(2-methyl-3-pyridinyl)oxy]-4-nitrobenzoic acid (PubChem CID 104699229) has the molecular formula C13H9FN2O5 and a molecular weight of 292.22 g/mol. Its IUPAC name is 2-fluoro-5-[(2-methyl-3-pyridinyl)oxy]-4-nitrobenzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[(2-methyl-3-pyridinyl)oxy]-4-nitrobenzoic acid
PubChem CID104699229
Molecular FormulaC13H9FN2O5
Molecular Weight292.22 g/mol
Exact Mass292.05
IUPAC Name2-fluoro-5-[(2-methyl-3-pyridinyl)oxy]-4-nitrobenzoic acid
SMILESCc1ncccc1Oc1cc(C(=O)O)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H9FN2O5/c1-7-11(3-2-4-15-7)21-12-5-8(13(17)18)9(14)6-10(12)16(19)20/h2-6H,1H3,(H,17,18)
InChIKeyVBKOMNXFKLXJMF-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

methyl 2-fluoro-4-nitro-5-phenoxybenzoate
CID 104699136
2-(4-methyl-2-nitrophenoxy)pyridine-3-carboxylic acid
CID 45437625
2-fluoro-4-nitro-5-pentoxybenzoic acid
CID 104699187
2-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-4-nitrobenzoic acid
CID 104699239
4-amino-3-[(2-methyl-3-pyridinyl)oxy]benzoic acid
CID 82795845
5-cyclopropyloxy-2-fluoro-4-nitrobenzoic acid
CID 170396033
2-fluoro-4-(4-fluoro-2-nitrophenoxy)benzoic acid
CID 104629670
5-but-3-ynoxy-2-fluoro-4-nitrobenzoic acid
CID 106794662
3-fluoro-2-(5-fluoro-2-nitrophenoxy)pyridine-4-carboxylic acid
CID 105380022
2-(4-methyl-2-nitrophenoxy)benzoic acid
CID 61311075
4-fluoro-2-(2-methyl-3-nitrophenoxy)benzoic acid
CID 107016511
3-fluoro-2-(4-methyl-2-nitrophenoxy)pyridine-4-carboxylic acid
CID 105380037

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(2-methyl-3-pyridinyl)oxy]-4-nitrobenzoic acid?
The IUPAC name of 2-fluoro-5-[(2-methyl-3-pyridinyl)oxy]-4-nitrobenzoic acid (CID 104699229) is 2-fluoro-5-[(2-methyl-3-pyridinyl)oxy]-4-nitrobenzoic acid.
What is the SMILES notation for 2-fluoro-5-[(2-methyl-3-pyridinyl)oxy]-4-nitrobenzoic acid?
The canonical SMILES for 2-fluoro-5-[(2-methyl-3-pyridinyl)oxy]-4-nitrobenzoic acid is Cc1ncccc1Oc1cc(C(=O)O)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 2-fluoro-5-[(2-methyl-3-pyridinyl)oxy]-4-nitrobenzoic acid?
The InChIKey is VBKOMNXFKLXJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN2O5/c1-7-11(3-2-4-15-7)21-12-5-8(13(17)18)9(14)6-10(12)16(19)20/h2-6H,1H3,(H,17,18).
What are the key properties of 2-fluoro-5-[(2-methyl-3-pyridinyl)oxy]-4-nitrobenzoic acid?
2-fluoro-5-[(2-methyl-3-pyridinyl)oxy]-4-nitrobenzoic 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 2-fluoro-5-[(2-methyl-3-pyridinyl)oxy]-4-nitrobenzoic acid is sourced from PubChem (CID 104699229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).