4-fluoro-3-[(2-nitro-3-pyridinyl)oxymethyl]benzoic acid

C13H9FN2O5 — CID 107451989

IUPAC4-fluoro-3-[(2-nitro-3-pyridinyl)oxymethyl]benzoic acid
SMILESO=C(O)c1ccc(F)c(COc2cccnc2[N+](=O)[O-])c1
InChIInChI=1S/C13H9FN2O5/c14-10-4-3-8(13(17)18)6-9(10)7-21-11-2-1-5-15-12(11)16(19)20/h1-6H,7H2,(H,17,18)
InChIKeyUPHDRCTVLQCADF-UHFFFAOYSA-N
MW292.22 g/mol
LogP2.41
Rot. Bonds5

About 4-fluoro-3-[(2-nitro-3-pyridinyl)oxymethyl]benzoic acid

4-fluoro-3-[(2-nitro-3-pyridinyl)oxymethyl]benzoic acid (PubChem CID 107451989) has the molecular formula C13H9FN2O5 and a molecular weight of 292.22 g/mol. Its IUPAC name is 4-fluoro-3-[(2-nitro-3-pyridinyl)oxymethyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[(2-nitro-3-pyridinyl)oxymethyl]benzoic acid
PubChem CID107451989
Molecular FormulaC13H9FN2O5
Molecular Weight292.22 g/mol
Exact Mass292.05
IUPAC Name4-fluoro-3-[(2-nitro-3-pyridinyl)oxymethyl]benzoic acid
SMILESO=C(O)c1ccc(F)c(COc2cccnc2[N+](=O)[O-])c1
InChIInChI=1S/C13H9FN2O5/c14-10-4-3-8(13(17)18)6-9(10)7-21-11-2-1-5-15-12(11)16(19)20/h1-6H,7H2,(H,17,18)
InChIKeyUPHDRCTVLQCADF-UHFFFAOYSA-N
XLogP2.41
TPSA102.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.22
LogP ≤ 52.41
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

1-(3,4-difluorophenyl)-2-[(2-nitro-3-pyridinyl)oxy]ethanone
CID 18077402
4-fluoro-3-(pyridin-3-yloxymethyl)benzoic acid
CID 63074970
3-[(2-fluoro-3-nitrophenyl)methoxy]-2-nitropyridine
CID 107348669
4-[(2-nitro-3-pyridinyl)oxymethyl]benzamide
CID 27351276
5-[(2-nitro-3-pyridinyl)oxymethyl]thiophene-2-carboxylic acid
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3-[(5-chloro-2-fluorophenyl)methoxy]pyridine-2-carboxylic acid
CID 103046281
3-[(2-bromo-3-pyridinyl)oxymethyl]-4-fluorobenzamide
CID 65101965
4-[(2-nitro-3-pyridinyl)oxymethyl]-N-phenylbenzamide
CID 40662450
N-[(2-fluorophenyl)methyl]-2-[(2-nitro-3-pyridinyl)oxy]acetamide
CID 8650969
4-[(2-nitro-3-pyridinyl)oxymethyl]pyrimidine-5-carboxylic acid
CID 102973568
3-[(4-chloro-2-methylphenoxy)methyl]-4-fluorobenzoic acid
CID 63531486
3-[(3,5-difluorophenoxy)methyl]-4-fluorobenzoic acid
CID 63073644

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(2-nitro-3-pyridinyl)oxymethyl]benzoic acid?
The IUPAC name of 4-fluoro-3-[(2-nitro-3-pyridinyl)oxymethyl]benzoic acid (CID 107451989) is 4-fluoro-3-[(2-nitro-3-pyridinyl)oxymethyl]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[(2-nitro-3-pyridinyl)oxymethyl]benzoic acid?
The canonical SMILES for 4-fluoro-3-[(2-nitro-3-pyridinyl)oxymethyl]benzoic acid is O=C(O)c1ccc(F)c(COc2cccnc2[N+](=O)[O-])c1.
What is the InChIKey of 4-fluoro-3-[(2-nitro-3-pyridinyl)oxymethyl]benzoic acid?
The InChIKey is UPHDRCTVLQCADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN2O5/c14-10-4-3-8(13(17)18)6-9(10)7-21-11-2-1-5-15-12(11)16(19)20/h1-6H,7H2,(H,17,18).
What are the key properties of 4-fluoro-3-[(2-nitro-3-pyridinyl)oxymethyl]benzoic acid?
4-fluoro-3-[(2-nitro-3-pyridinyl)oxymethyl]benzoic acid has a molecular weight of 292.22 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(2-nitro-3-pyridinyl)oxymethyl]benzoic acid is sourced from PubChem (CID 107451989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).