6-(2-fluoro-6-nitrophenoxy)-2-methylpyridine-3-carboxylic acid

C13H9FN2O5 — CID 104831581

IUPAC6-(2-fluoro-6-nitrophenoxy)-2-methylpyridine-3-carboxylic acid
SMILESCc1nc(Oc2c(F)cccc2[N+](=O)[O-])ccc1C(=O)O
InChIInChI=1S/C13H9FN2O5/c1-7-8(13(17)18)5-6-11(15-7)21-12-9(14)3-2-4-10(12)16(19)20/h2-6H,1H3,(H,17,18)
InChIKeyPTWYUTDVUJHIQI-UHFFFAOYSA-N
MW292.22 g/mol
LogP2.93
Rot. Bonds4

About 6-(2-fluoro-6-nitrophenoxy)-2-methylpyridine-3-carboxylic acid

6-(2-fluoro-6-nitrophenoxy)-2-methylpyridine-3-carboxylic acid (PubChem CID 104831581) has the molecular formula C13H9FN2O5 and a molecular weight of 292.22 g/mol. Its IUPAC name is 6-(2-fluoro-6-nitrophenoxy)-2-methylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(2-fluoro-6-nitrophenoxy)-2-methylpyridine-3-carboxylic acid
PubChem CID104831581
Molecular FormulaC13H9FN2O5
Molecular Weight292.22 g/mol
Exact Mass292.05
IUPAC Name6-(2-fluoro-6-nitrophenoxy)-2-methylpyridine-3-carboxylic acid
SMILESCc1nc(Oc2c(F)cccc2[N+](=O)[O-])ccc1C(=O)O
InChIInChI=1S/C13H9FN2O5/c1-7-8(13(17)18)5-6-11(15-7)21-12-9(14)3-2-4-10(12)16(19)20/h2-6H,1H3,(H,17,18)
InChIKeyPTWYUTDVUJHIQI-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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Frequently Asked Questions

What is the IUPAC name of 6-(2-fluoro-6-nitrophenoxy)-2-methylpyridine-3-carboxylic acid?
The IUPAC name of 6-(2-fluoro-6-nitrophenoxy)-2-methylpyridine-3-carboxylic acid (CID 104831581) is 6-(2-fluoro-6-nitrophenoxy)-2-methylpyridine-3-carboxylic acid.
What is the SMILES notation for 6-(2-fluoro-6-nitrophenoxy)-2-methylpyridine-3-carboxylic acid?
The canonical SMILES for 6-(2-fluoro-6-nitrophenoxy)-2-methylpyridine-3-carboxylic acid is Cc1nc(Oc2c(F)cccc2[N+](=O)[O-])ccc1C(=O)O.
What is the InChIKey of 6-(2-fluoro-6-nitrophenoxy)-2-methylpyridine-3-carboxylic acid?
The InChIKey is PTWYUTDVUJHIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN2O5/c1-7-8(13(17)18)5-6-11(15-7)21-12-9(14)3-2-4-10(12)16(19)20/h2-6H,1H3,(H,17,18).
What are the key properties of 6-(2-fluoro-6-nitrophenoxy)-2-methylpyridine-3-carboxylic acid?
6-(2-fluoro-6-nitrophenoxy)-2-methylpyridine-3-carboxylic 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 6-(2-fluoro-6-nitrophenoxy)-2-methylpyridine-3-carboxylic acid is sourced from PubChem (CID 104831581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).