4-methyl-3-[(5-methyl-4-nitro-2-pyridinyl)oxy]benzoic acid

C14H12N2O5 — CID 83259628

IUPAC4-methyl-3-[(5-methyl-4-nitro-2-pyridinyl)oxy]benzoic acid
SMILESCc1ccc(C(=O)O)cc1Oc1cc([N+](=O)[O-])c(C)cn1
InChIInChI=1S/C14H12N2O5/c1-8-3-4-10(14(17)18)5-12(8)21-13-6-11(16(19)20)9(2)7-15-13/h3-7H,1-2H3,(H,17,18)
InChIKeyMYGKBWSDCFWQMF-UHFFFAOYSA-N
MW288.26 g/mol
LogP3.10
Rot. Bonds4

About 4-methyl-3-[(5-methyl-4-nitro-2-pyridinyl)oxy]benzoic acid

4-methyl-3-[(5-methyl-4-nitro-2-pyridinyl)oxy]benzoic acid (PubChem CID 83259628) has the molecular formula C14H12N2O5 and a molecular weight of 288.26 g/mol. Its IUPAC name is 4-methyl-3-[(5-methyl-4-nitro-2-pyridinyl)oxy]benzoic acid.

Molecular Properties

Compound Name4-methyl-3-[(5-methyl-4-nitro-2-pyridinyl)oxy]benzoic acid
PubChem CID83259628
Molecular FormulaC14H12N2O5
Molecular Weight288.26 g/mol
Exact Mass288.07
IUPAC Name4-methyl-3-[(5-methyl-4-nitro-2-pyridinyl)oxy]benzoic acid
SMILESCc1ccc(C(=O)O)cc1Oc1cc([N+](=O)[O-])c(C)cn1
InChIInChI=1S/C14H12N2O5/c1-8-3-4-10(14(17)18)5-12(8)21-13-6-11(16(19)20)9(2)7-15-13/h3-7H,1-2H3,(H,17,18)
InChIKeyMYGKBWSDCFWQMF-UHFFFAOYSA-N
XLogP3.10
TPSA102.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 53.10
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

2-(2,5-dimethyl-4-nitrophenoxy)pyridine-4-carboxylic acid
CID 60726441
6-(2-fluoro-5-methyl-4-nitrophenoxy)pyridine-3-carboxylic acid
CID 114416376
3-(2-bromo-6-nitrophenoxy)-4-methylbenzoic acid
CID 105405887
3-[(5-methyl-1H-pyrazol-3-yl)oxy]-4-nitrobenzoic acid
CID 82780459
2-(2-iodophenoxy)-5-methyl-4-nitropyridine
CID 83269728
3-[(6-methyl-2-pyridinyl)oxy]-4-nitrobenzoic acid
CID 107078079
2-[(4-methyl-5-nitro-2-pyridinyl)oxy]benzoic acid
CID 79175885
3-[(5-cyano-2-pyridinyl)oxy]-4-methylbenzoic acid
CID 61396265
6-(2,4-dimethyl-6-nitrophenoxy)pyridine-3-carboxylic acid
CID 62098338
4-methyl-3-pyridin-2-yloxybenzoic acid
CID 55031137
2-(2-bromo-5-fluorophenoxy)-5-methyl-4-nitropyridine
CID 83267572
4-fluoro-2-[(4-methyl-5-nitro-2-pyridinyl)oxy]benzoic acid
CID 107016475

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(5-methyl-4-nitro-2-pyridinyl)oxy]benzoic acid?
The IUPAC name of 4-methyl-3-[(5-methyl-4-nitro-2-pyridinyl)oxy]benzoic acid (CID 83259628) is 4-methyl-3-[(5-methyl-4-nitro-2-pyridinyl)oxy]benzoic acid.
What is the SMILES notation for 4-methyl-3-[(5-methyl-4-nitro-2-pyridinyl)oxy]benzoic acid?
The canonical SMILES for 4-methyl-3-[(5-methyl-4-nitro-2-pyridinyl)oxy]benzoic acid is Cc1ccc(C(=O)O)cc1Oc1cc([N+](=O)[O-])c(C)cn1.
What is the InChIKey of 4-methyl-3-[(5-methyl-4-nitro-2-pyridinyl)oxy]benzoic acid?
The InChIKey is MYGKBWSDCFWQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O5/c1-8-3-4-10(14(17)18)5-12(8)21-13-6-11(16(19)20)9(2)7-15-13/h3-7H,1-2H3,(H,17,18).
What are the key properties of 4-methyl-3-[(5-methyl-4-nitro-2-pyridinyl)oxy]benzoic acid?
4-methyl-3-[(5-methyl-4-nitro-2-pyridinyl)oxy]benzoic acid has a molecular weight of 288.26 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(5-methyl-4-nitro-2-pyridinyl)oxy]benzoic acid is sourced from PubChem (CID 83259628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).