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

C12H8N2O5 — CID 55138995

IUPAC3-[(3-nitro-2-pyridinyl)oxy]benzoic acid
SMILESO=C(O)c1cccc(Oc2ncccc2[N+](=O)[O-])c1
InChIInChI=1S/C12H8N2O5/c15-12(16)8-3-1-4-9(7-8)19-11-10(14(17)18)5-2-6-13-11/h1-7H,(H,15,16)
InChIKeyJTTXYFMALLZMME-UHFFFAOYSA-N
MW260.21 g/mol
LogP2.48
Rot. Bonds4

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

3-[(3-nitro-2-pyridinyl)oxy]benzoic acid (PubChem CID 55138995) has the molecular formula C12H8N2O5 and a molecular weight of 260.21 g/mol. Its IUPAC name is 3-[(3-nitro-2-pyridinyl)oxy]benzoic acid.

Molecular Properties

Compound Name3-[(3-nitro-2-pyridinyl)oxy]benzoic acid
PubChem CID55138995
Molecular FormulaC12H8N2O5
Molecular Weight260.21 g/mol
Exact Mass260.04
IUPAC Name3-[(3-nitro-2-pyridinyl)oxy]benzoic acid
SMILESO=C(O)c1cccc(Oc2ncccc2[N+](=O)[O-])c1
InChIInChI=1S/C12H8N2O5/c15-12(16)8-3-1-4-9(7-8)19-11-10(14(17)18)5-2-6-13-11/h1-7H,(H,15,16)
InChIKeyJTTXYFMALLZMME-UHFFFAOYSA-N
XLogP2.48
TPSA102.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.21
LogP ≤ 52.48
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

3-(3-fluoro-4-nitrophenoxy)benzoic acid
CID 63941299
1-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]ethanone
CID 40676941
3-nitro-2-phenoxypyridine;2-phenoxypyridin-3-amine
CID 160580310
3-[(4-nitro-2-pyridinyl)oxy]benzoic acid
CID 55207487
2-(3,5-dimethylphenoxy)-3-nitropyridine
CID 12675961
4-methoxy-2-[(3-nitro-2-pyridinyl)oxy]benzoic acid
CID 61395996
3-methyl-5-[(3-nitro-2-pyridinyl)oxy]phenol
CID 107680779
3-(5-bromo-2-nitrophenoxy)benzoic acid
CID 65343030
2-[4-(4-methylphenoxy)phenoxy]-3-nitropyridine
CID 24632876
2-(3-carbamoylphenoxy)pyridine-3-carboxylic acid
CID 24704749
3-(2-nitrobenzoyl)oxybenzoic acid
CID 54854764
3-(2,4-dimethyl-6-nitrophenoxy)benzoic acid
CID 63941504

Frequently Asked Questions

What is the IUPAC name of 3-[(3-nitro-2-pyridinyl)oxy]benzoic acid?
The IUPAC name of 3-[(3-nitro-2-pyridinyl)oxy]benzoic acid (CID 55138995) is 3-[(3-nitro-2-pyridinyl)oxy]benzoic acid.
What is the SMILES notation for 3-[(3-nitro-2-pyridinyl)oxy]benzoic acid?
The canonical SMILES for 3-[(3-nitro-2-pyridinyl)oxy]benzoic acid is O=C(O)c1cccc(Oc2ncccc2[N+](=O)[O-])c1.
What is the InChIKey of 3-[(3-nitro-2-pyridinyl)oxy]benzoic acid?
The InChIKey is JTTXYFMALLZMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O5/c15-12(16)8-3-1-4-9(7-8)19-11-10(14(17)18)5-2-6-13-11/h1-7H,(H,15,16).
What are the key properties of 3-[(3-nitro-2-pyridinyl)oxy]benzoic acid?
3-[(3-nitro-2-pyridinyl)oxy]benzoic acid has a molecular weight of 260.21 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-nitro-2-pyridinyl)oxy]benzoic acid is sourced from PubChem (CID 55138995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).