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

C13H10N2O5 — CID 79175885

IUPAC2-[(4-methyl-5-nitro-2-pyridinyl)oxy]benzoic acid
SMILESCc1cc(Oc2ccccc2C(=O)O)ncc1[N+](=O)[O-]
InChIInChI=1S/C13H10N2O5/c1-8-6-12(14-7-10(8)15(18)19)20-11-5-3-2-4-9(11)13(16)17/h2-7H,1H3,(H,16,17)
InChIKeyMNPJJDZIXRMUCM-UHFFFAOYSA-N
MW274.23 g/mol
LogP2.79
Rot. Bonds4

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

2-[(4-methyl-5-nitro-2-pyridinyl)oxy]benzoic acid (PubChem CID 79175885) has the molecular formula C13H10N2O5 and a molecular weight of 274.23 g/mol. Its IUPAC name is 2-[(4-methyl-5-nitro-2-pyridinyl)oxy]benzoic acid.

Molecular Properties

Compound Name2-[(4-methyl-5-nitro-2-pyridinyl)oxy]benzoic acid
PubChem CID79175885
Molecular FormulaC13H10N2O5
Molecular Weight274.23 g/mol
Exact Mass274.06
IUPAC Name2-[(4-methyl-5-nitro-2-pyridinyl)oxy]benzoic acid
SMILESCc1cc(Oc2ccccc2C(=O)O)ncc1[N+](=O)[O-]
InChIInChI=1S/C13H10N2O5/c1-8-6-12(14-7-10(8)15(18)19)20-11-5-3-2-4-9(11)13(16)17/h2-7H,1H3,(H,16,17)
InChIKeyMNPJJDZIXRMUCM-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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Related Compounds

4-fluoro-2-[(4-methyl-5-nitro-2-pyridinyl)oxy]benzoic acid
CID 107016475
2-methyl-4-[(4-methyl-5-nitro-2-pyridinyl)oxy]benzoic acid
CID 107672545
2-(2,3-difluorophenoxy)-4-methyl-5-nitropyridine
CID 133329231
2-[(3,5-dinitro-2-pyridinyl)oxy]benzoic acid
CID 134120284
5-chloro-2-(2-nitrophenoxy)pyridine-4-carboxylic acid
CID 114916895
2-(2-methyl-6-nitrophenoxy)benzoic acid
CID 115554008
2-(4-methyl-2-nitrophenoxy)benzoic acid
CID 61311075
2-(2-nitrophenoxy)benzoic acid
CID 19922477
2-(2-methyl-3-nitrophenoxy)benzoic acid
CID 14920125
4-methyl-3-[(5-methyl-4-nitro-2-pyridinyl)oxy]benzoic acid
CID 83259628
2-(2-iodophenoxy)-5-methyl-4-nitropyridine
CID 83269728
2-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
CID 79174033

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-5-nitro-2-pyridinyl)oxy]benzoic acid?
The IUPAC name of 2-[(4-methyl-5-nitro-2-pyridinyl)oxy]benzoic acid (CID 79175885) is 2-[(4-methyl-5-nitro-2-pyridinyl)oxy]benzoic acid.
What is the SMILES notation for 2-[(4-methyl-5-nitro-2-pyridinyl)oxy]benzoic acid?
The canonical SMILES for 2-[(4-methyl-5-nitro-2-pyridinyl)oxy]benzoic acid is Cc1cc(Oc2ccccc2C(=O)O)ncc1[N+](=O)[O-].
What is the InChIKey of 2-[(4-methyl-5-nitro-2-pyridinyl)oxy]benzoic acid?
The InChIKey is MNPJJDZIXRMUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O5/c1-8-6-12(14-7-10(8)15(18)19)20-11-5-3-2-4-9(11)13(16)17/h2-7H,1H3,(H,16,17).
What are the key properties of 2-[(4-methyl-5-nitro-2-pyridinyl)oxy]benzoic acid?
2-[(4-methyl-5-nitro-2-pyridinyl)oxy]benzoic 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 2-[(4-methyl-5-nitro-2-pyridinyl)oxy]benzoic acid is sourced from PubChem (CID 79175885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).