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

C13H7N3O5 — CID 107342012

IUPAC2-[(3-cyano-2-pyridinyl)oxy]-6-nitrobenzoic acid
SMILESN#Cc1cccnc1Oc1cccc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C13H7N3O5/c14-7-8-3-2-6-15-12(8)21-10-5-1-4-9(16(19)20)11(10)13(17)18/h1-6H,(H,17,18)
InChIKeyJLEQVMRNQTWZCF-UHFFFAOYSA-N
MW285.22 g/mol
LogP2.35
Rot. Bonds4

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

2-[(3-cyano-2-pyridinyl)oxy]-6-nitrobenzoic acid (PubChem CID 107342012) has the molecular formula C13H7N3O5 and a molecular weight of 285.22 g/mol. Its IUPAC name is 2-[(3-cyano-2-pyridinyl)oxy]-6-nitrobenzoic acid.

Molecular Properties

Compound Name2-[(3-cyano-2-pyridinyl)oxy]-6-nitrobenzoic acid
PubChem CID107342012
Molecular FormulaC13H7N3O5
Molecular Weight285.22 g/mol
Exact Mass285.04
IUPAC Name2-[(3-cyano-2-pyridinyl)oxy]-6-nitrobenzoic acid
SMILESN#Cc1cccnc1Oc1cccc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C13H7N3O5/c14-7-8-3-2-6-15-12(8)21-10-5-1-4-9(16(19)20)11(10)13(17)18/h1-6H,(H,17,18)
InChIKeyJLEQVMRNQTWZCF-UHFFFAOYSA-N
XLogP2.35
TPSA126.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.22
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(3-methoxy-2-pyridinyl)oxy]-6-nitrobenzoic acid
CID 107342033
2-[(3,5-dichloro-2-pyridinyl)oxy]-6-nitrobenzoic acid
CID 107342080
3-[(3-nitro-2-pyridinyl)oxy]benzoic acid
CID 55138995
2-nitro-6-(pyridin-4-ylmethoxy)benzoic acid
CID 107341336
2-(5,6-dimethylpyrazin-2-yl)oxy-6-nitrobenzoic acid
CID 107342067
2-(2-methylprop-2-enoxy)-6-nitrobenzoic acid
CID 107341177
3-(2-methyl-3-nitrophenoxy)pyridazine-4-carbonitrile
CID 80510977
2-[(4,5-dimethyl-1,3-thiazol-2-yl)oxy]-6-nitrobenzoic acid
CID 107342029
2-(3-acetylphenoxy)pyridine-3-carbonitrile
CID 18194838
N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-2-(2-nitrophenyl)acetamide
CID 55647504
2-nitro-6-octadecoxybenzoic acid
CID 68844040
2-[[1-(cyanomethyl)cyclopropyl]methoxy]-6-nitrobenzoic acid
CID 107341391

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-2-pyridinyl)oxy]-6-nitrobenzoic acid?
The IUPAC name of 2-[(3-cyano-2-pyridinyl)oxy]-6-nitrobenzoic acid (CID 107342012) is 2-[(3-cyano-2-pyridinyl)oxy]-6-nitrobenzoic acid.
What is the SMILES notation for 2-[(3-cyano-2-pyridinyl)oxy]-6-nitrobenzoic acid?
The canonical SMILES for 2-[(3-cyano-2-pyridinyl)oxy]-6-nitrobenzoic acid is N#Cc1cccnc1Oc1cccc([N+](=O)[O-])c1C(=O)O.
What is the InChIKey of 2-[(3-cyano-2-pyridinyl)oxy]-6-nitrobenzoic acid?
The InChIKey is JLEQVMRNQTWZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7N3O5/c14-7-8-3-2-6-15-12(8)21-10-5-1-4-9(16(19)20)11(10)13(17)18/h1-6H,(H,17,18).
What are the key properties of 2-[(3-cyano-2-pyridinyl)oxy]-6-nitrobenzoic acid?
2-[(3-cyano-2-pyridinyl)oxy]-6-nitrobenzoic acid has a molecular weight of 285.22 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-2-pyridinyl)oxy]-6-nitrobenzoic acid is sourced from PubChem (CID 107342012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).