3-[(6-methyl-2-pyridinyl)oxy]-4-nitrobenzoic acid

C13H10N2O5 — CID 107078079

IUPAC3-[(6-methyl-2-pyridinyl)oxy]-4-nitrobenzoic acid
SMILESCc1cccc(Oc2cc(C(=O)O)ccc2[N+](=O)[O-])n1
InChIInChI=1S/C13H10N2O5/c1-8-3-2-4-12(14-8)20-11-7-9(13(16)17)5-6-10(11)15(18)19/h2-7H,1H3,(H,16,17)
InChIKeyPOBIJPQVASGBRC-UHFFFAOYSA-N
MW274.23 g/mol
LogP2.79
Rot. Bonds4

About 3-[(6-methyl-2-pyridinyl)oxy]-4-nitrobenzoic acid

3-[(6-methyl-2-pyridinyl)oxy]-4-nitrobenzoic acid (PubChem CID 107078079) has the molecular formula C13H10N2O5 and a molecular weight of 274.23 g/mol. Its IUPAC name is 3-[(6-methyl-2-pyridinyl)oxy]-4-nitrobenzoic acid.

Molecular Properties

Compound Name3-[(6-methyl-2-pyridinyl)oxy]-4-nitrobenzoic acid
PubChem CID107078079
Molecular FormulaC13H10N2O5
Molecular Weight274.23 g/mol
Exact Mass274.06
IUPAC Name3-[(6-methyl-2-pyridinyl)oxy]-4-nitrobenzoic acid
SMILESCc1cccc(Oc2cc(C(=O)O)ccc2[N+](=O)[O-])n1
InChIInChI=1S/C13H10N2O5/c1-8-3-2-4-12(14-8)20-11-7-9(13(16)17)5-6-10(11)15(18)19/h2-7H,1H3,(H,16,17)
InChIKeyPOBIJPQVASGBRC-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'}

Analyze 3-[(6-methyl-2-pyridinyl)oxy]-4-nitrobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(5-methyl-1H-pyrazol-3-yl)oxy]-4-nitrobenzoic acid
CID 82780459
3-(2,3-dichlorophenoxy)-4-nitrobenzoic acid
CID 82777157
4-methyl-3-[(5-methyl-4-nitro-2-pyridinyl)oxy]benzoic acid
CID 83259628
3-(3-chloro-2-fluorophenoxy)-4-nitrobenzoic acid
CID 116688858
3-(3-cyanophenoxy)-4-nitrobenzoic acid
CID 82776901
3-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]-4-nitrobenzoic acid
CID 107078084
3-[(4-methylphenyl)methoxy]-4-nitrobenzoic acid
CID 45446282
3-(2-bromo-6-nitrophenoxy)-4-methylbenzoic acid
CID 105405887
2-(2,5-dimethyl-4-nitrophenoxy)pyridine-4-carboxylic acid
CID 60726441
3-[(5-bromo-3-pyridinyl)oxy]-4-nitrobenzoic acid
CID 82781366
3-[(5-chloro-3-pyridinyl)oxy]-4-nitrobenzoic acid
CID 82781472
3-(1-ethylpyrazol-4-yl)oxy-4-nitrobenzoic acid
CID 116800786

Frequently Asked Questions

What is the IUPAC name of 3-[(6-methyl-2-pyridinyl)oxy]-4-nitrobenzoic acid?
The IUPAC name of 3-[(6-methyl-2-pyridinyl)oxy]-4-nitrobenzoic acid (CID 107078079) is 3-[(6-methyl-2-pyridinyl)oxy]-4-nitrobenzoic acid.
What is the SMILES notation for 3-[(6-methyl-2-pyridinyl)oxy]-4-nitrobenzoic acid?
The canonical SMILES for 3-[(6-methyl-2-pyridinyl)oxy]-4-nitrobenzoic acid is Cc1cccc(Oc2cc(C(=O)O)ccc2[N+](=O)[O-])n1.
What is the InChIKey of 3-[(6-methyl-2-pyridinyl)oxy]-4-nitrobenzoic acid?
The InChIKey is POBIJPQVASGBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O5/c1-8-3-2-4-12(14-8)20-11-7-9(13(16)17)5-6-10(11)15(18)19/h2-7H,1H3,(H,16,17).
What are the key properties of 3-[(6-methyl-2-pyridinyl)oxy]-4-nitrobenzoic acid?
3-[(6-methyl-2-pyridinyl)oxy]-4-nitrobenzoic 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 3-[(6-methyl-2-pyridinyl)oxy]-4-nitrobenzoic acid is sourced from PubChem (CID 107078079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).