6-(3-methylphenoxy)-5-nitropyridine-2-carboxylic acid

C13H10N2O5 — CID 114403138

IUPAC6-(3-methylphenoxy)-5-nitropyridine-2-carboxylic acid
SMILESCc1cccc(Oc2nc(C(=O)O)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C13H10N2O5/c1-8-3-2-4-9(7-8)20-12-11(15(18)19)6-5-10(14-12)13(16)17/h2-7H,1H3,(H,16,17)
InChIKeyZNAPVDOVHICLJK-UHFFFAOYSA-N
MW274.23 g/mol
LogP2.79
Rot. Bonds4

About 6-(3-methylphenoxy)-5-nitropyridine-2-carboxylic acid

6-(3-methylphenoxy)-5-nitropyridine-2-carboxylic acid (PubChem CID 114403138) has the molecular formula C13H10N2O5 and a molecular weight of 274.23 g/mol. Its IUPAC name is 6-(3-methylphenoxy)-5-nitropyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-(3-methylphenoxy)-5-nitropyridine-2-carboxylic acid
PubChem CID114403138
Molecular FormulaC13H10N2O5
Molecular Weight274.23 g/mol
Exact Mass274.06
IUPAC Name6-(3-methylphenoxy)-5-nitropyridine-2-carboxylic acid
SMILESCc1cccc(Oc2nc(C(=O)O)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C13H10N2O5/c1-8-3-2-4-9(7-8)20-12-11(15(18)19)6-5-10(14-12)13(16)17/h2-7H,1H3,(H,16,17)
InChIKeyZNAPVDOVHICLJK-UHFFFAOYSA-N
XLogP2.79
TPSA102.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.23
LogP ≤ 52.79
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-(3-methylphenoxy)-5-nitropyridine-2-carboxylic acid?
The IUPAC name of 6-(3-methylphenoxy)-5-nitropyridine-2-carboxylic acid (CID 114403138) is 6-(3-methylphenoxy)-5-nitropyridine-2-carboxylic acid.
What is the SMILES notation for 6-(3-methylphenoxy)-5-nitropyridine-2-carboxylic acid?
The canonical SMILES for 6-(3-methylphenoxy)-5-nitropyridine-2-carboxylic acid is Cc1cccc(Oc2nc(C(=O)O)ccc2[N+](=O)[O-])c1.
What is the InChIKey of 6-(3-methylphenoxy)-5-nitropyridine-2-carboxylic acid?
The InChIKey is ZNAPVDOVHICLJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O5/c1-8-3-2-4-9(7-8)20-12-11(15(18)19)6-5-10(14-12)13(16)17/h2-7H,1H3,(H,16,17).
What are the key properties of 6-(3-methylphenoxy)-5-nitropyridine-2-carboxylic acid?
6-(3-methylphenoxy)-5-nitropyridine-2-carboxylic acid has a molecular weight of 274.23 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methylphenoxy)-5-nitropyridine-2-carboxylic acid is sourced from PubChem (CID 114403138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).