5-[(4-cyano-3-pyridinyl)oxy]-2-nitrobenzoic acid

C13H7N3O5 — CID 107077781

IUPAC5-[(4-cyano-3-pyridinyl)oxy]-2-nitrobenzoic acid
SMILESN#Cc1ccncc1Oc1ccc([N+](=O)[O-])c(C(=O)O)c1
InChIInChI=1S/C13H7N3O5/c14-6-8-3-4-15-7-12(8)21-9-1-2-11(16(19)20)10(5-9)13(17)18/h1-5,7H,(H,17,18)
InChIKeyZDWQZRBPMRFDLX-UHFFFAOYSA-N
MW285.22 g/mol
LogP2.35
Rot. Bonds4

About 5-[(4-cyano-3-pyridinyl)oxy]-2-nitrobenzoic acid

5-[(4-cyano-3-pyridinyl)oxy]-2-nitrobenzoic acid (PubChem CID 107077781) has the molecular formula C13H7N3O5 and a molecular weight of 285.22 g/mol. Its IUPAC name is 5-[(4-cyano-3-pyridinyl)oxy]-2-nitrobenzoic acid.

Molecular Properties

Compound Name5-[(4-cyano-3-pyridinyl)oxy]-2-nitrobenzoic acid
PubChem CID107077781
Molecular FormulaC13H7N3O5
Molecular Weight285.22 g/mol
Exact Mass285.04
IUPAC Name5-[(4-cyano-3-pyridinyl)oxy]-2-nitrobenzoic acid
SMILESN#Cc1ccncc1Oc1ccc([N+](=O)[O-])c(C(=O)O)c1
InChIInChI=1S/C13H7N3O5/c14-6-8-3-4-15-7-12(8)21-9-1-2-11(16(19)20)10(5-9)13(17)18/h1-5,7H,(H,17,18)
InChIKeyZDWQZRBPMRFDLX-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

5-[(3-chloro-4-pyridinyl)oxy]-2-nitrobenzoic acid
CID 107077869
5-(3-cyanopyrazin-2-yl)oxy-2-nitrobenzoic acid
CID 107077810
5-(5-cyanopyrazin-2-yl)oxy-2-nitrobenzoic acid
CID 107077766
3-(5-chloro-2-nitrophenoxy)pyridine-4-carbonitrile
CID 114287950
5-(3,6-dichloropyridazin-4-yl)oxy-2-nitrobenzoic acid
CID 107077783
5-(4-chloro-2-methylphenoxy)-2-nitrobenzoic acid
CID 29302699
5-(3-iodophenoxy)-2-nitrobenzoic acid
CID 43216913
5-(3-fluorophenoxy)-2-nitrobenzoic acid
CID 16795814
3-(2-fluoro-5-methyl-4-nitrophenoxy)pyridine-4-carbonitrile
CID 114416641
5-(2-chloro-4-methylphenoxy)-2-nitrobenzoic acid
CID 18336652
3-(4-bromo-2-methyl-6-nitrophenoxy)pyridine-4-carbonitrile
CID 114287981
5-[(3-bromo-5-chloro-2-pyridinyl)oxy]-2-nitrobenzoic acid
CID 107077846

Frequently Asked Questions

What is the IUPAC name of 5-[(4-cyano-3-pyridinyl)oxy]-2-nitrobenzoic acid?
The IUPAC name of 5-[(4-cyano-3-pyridinyl)oxy]-2-nitrobenzoic acid (CID 107077781) is 5-[(4-cyano-3-pyridinyl)oxy]-2-nitrobenzoic acid.
What is the SMILES notation for 5-[(4-cyano-3-pyridinyl)oxy]-2-nitrobenzoic acid?
The canonical SMILES for 5-[(4-cyano-3-pyridinyl)oxy]-2-nitrobenzoic acid is N#Cc1ccncc1Oc1ccc([N+](=O)[O-])c(C(=O)O)c1.
What is the InChIKey of 5-[(4-cyano-3-pyridinyl)oxy]-2-nitrobenzoic acid?
The InChIKey is ZDWQZRBPMRFDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7N3O5/c14-6-8-3-4-15-7-12(8)21-9-1-2-11(16(19)20)10(5-9)13(17)18/h1-5,7H,(H,17,18).
What are the key properties of 5-[(4-cyano-3-pyridinyl)oxy]-2-nitrobenzoic acid?
5-[(4-cyano-3-pyridinyl)oxy]-2-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 5-[(4-cyano-3-pyridinyl)oxy]-2-nitrobenzoic acid is sourced from PubChem (CID 107077781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).