2-[(3,5-dinitro-2-pyridinyl)oxy]benzoic acid

C12H7N3O7 — CID 134120284

IUPAC2-[(3,5-dinitro-2-pyridinyl)oxy]benzoic acid
SMILESO=C(O)c1ccccc1Oc1ncc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C12H7N3O7/c16-12(17)8-3-1-2-4-10(8)22-11-9(15(20)21)5-7(6-13-11)14(18)19/h1-6H,(H,16,17)
InChIKeyILGWXENZYQYLEQ-UHFFFAOYSA-N
MW305.20 g/mol
LogP2.39
Rot. Bonds5

About 2-[(3,5-dinitro-2-pyridinyl)oxy]benzoic acid

2-[(3,5-dinitro-2-pyridinyl)oxy]benzoic acid (PubChem CID 134120284) has the molecular formula C12H7N3O7 and a molecular weight of 305.20 g/mol. Its IUPAC name is 2-[(3,5-dinitro-2-pyridinyl)oxy]benzoic acid.

Molecular Properties

Compound Name2-[(3,5-dinitro-2-pyridinyl)oxy]benzoic acid
PubChem CID134120284
Molecular FormulaC12H7N3O7
Molecular Weight305.20 g/mol
Exact Mass305.03
IUPAC Name2-[(3,5-dinitro-2-pyridinyl)oxy]benzoic acid
SMILESO=C(O)c1ccccc1Oc1ncc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C12H7N3O7/c16-12(17)8-3-1-2-4-10(8)22-11-9(15(20)21)5-7(6-13-11)14(18)19/h1-6H,(H,16,17)
InChIKeyILGWXENZYQYLEQ-UHFFFAOYSA-N
XLogP2.39
TPSA145.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.20
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-iodophenoxy)-5-nitropyridine-3-carboxylic acid
CID 104629516
2-[(4-methyl-5-nitro-2-pyridinyl)oxy]benzoic acid
CID 79175885
2-(2-nitrophenoxy)benzoic acid
CID 19922477
2-(4-methyl-2-nitrophenoxy)benzoic acid
CID 61311075
2-(4-nitrophenoxy)benzoic acid
CID 139059188
2-[(3-bromo-5-nitro-2-pyridinyl)oxy]-5-chlorobenzoic acid
CID 79531145
2-(2-methyl-3-nitrophenoxy)benzoic acid
CID 14920125
2-(3-bromophenoxy)-5-nitropyridine-3-carboxylic acid
CID 104629363
2-(2-bromo-5-fluorophenoxy)-5-nitropyridine-3-carboxylic acid
CID 104629517
2-(2-methyl-6-nitrophenoxy)benzoic acid
CID 115554008
2-(3-bromo-5-nitrophenoxy)benzoic acid
CID 103588474
5-methyl-3-nitro-2-phenoxypyridine
CID 143610713

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dinitro-2-pyridinyl)oxy]benzoic acid?
The IUPAC name of 2-[(3,5-dinitro-2-pyridinyl)oxy]benzoic acid (CID 134120284) is 2-[(3,5-dinitro-2-pyridinyl)oxy]benzoic acid.
What is the SMILES notation for 2-[(3,5-dinitro-2-pyridinyl)oxy]benzoic acid?
The canonical SMILES for 2-[(3,5-dinitro-2-pyridinyl)oxy]benzoic acid is O=C(O)c1ccccc1Oc1ncc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2-[(3,5-dinitro-2-pyridinyl)oxy]benzoic acid?
The InChIKey is ILGWXENZYQYLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N3O7/c16-12(17)8-3-1-2-4-10(8)22-11-9(15(20)21)5-7(6-13-11)14(18)19/h1-6H,(H,16,17).
What are the key properties of 2-[(3,5-dinitro-2-pyridinyl)oxy]benzoic acid?
2-[(3,5-dinitro-2-pyridinyl)oxy]benzoic acid has a molecular weight of 305.20 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dinitro-2-pyridinyl)oxy]benzoic acid is sourced from PubChem (CID 134120284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).