5-(5-cyanopyrazin-2-yl)oxy-2-nitrobenzoic acid

C12H6N4O5 — CID 107077766

IUPAC5-(5-cyanopyrazin-2-yl)oxy-2-nitrobenzoic acid
SMILESN#Cc1cnc(Oc2ccc([N+](=O)[O-])c(C(=O)O)c2)cn1
InChIInChI=1S/C12H6N4O5/c13-4-7-5-15-11(6-14-7)21-8-1-2-10(16(19)20)9(3-8)12(17)18/h1-3,5-6H,(H,17,18)
InChIKeyOTSGYJSSDGPJAC-UHFFFAOYSA-N
MW286.20 g/mol
LogP1.75
Rot. Bonds4

About 5-(5-cyanopyrazin-2-yl)oxy-2-nitrobenzoic acid

5-(5-cyanopyrazin-2-yl)oxy-2-nitrobenzoic acid (PubChem CID 107077766) has the molecular formula C12H6N4O5 and a molecular weight of 286.20 g/mol. Its IUPAC name is 5-(5-cyanopyrazin-2-yl)oxy-2-nitrobenzoic acid.

Molecular Properties

Compound Name5-(5-cyanopyrazin-2-yl)oxy-2-nitrobenzoic acid
PubChem CID107077766
Molecular FormulaC12H6N4O5
Molecular Weight286.20 g/mol
Exact Mass286.03
IUPAC Name5-(5-cyanopyrazin-2-yl)oxy-2-nitrobenzoic acid
SMILESN#Cc1cnc(Oc2ccc([N+](=O)[O-])c(C(=O)O)c2)cn1
InChIInChI=1S/C12H6N4O5/c13-4-7-5-15-11(6-14-7)21-8-1-2-10(16(19)20)9(3-8)12(17)18/h1-3,5-6H,(H,17,18)
InChIKeyOTSGYJSSDGPJAC-UHFFFAOYSA-N
XLogP1.75
TPSA139.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.20
LogP ≤ 51.75
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-chloro-5-(5-cyanopyrazin-2-yl)oxybenzoic acid
CID 106502939
5-(3-cyanopyrazin-2-yl)oxy-2-nitrobenzoic acid
CID 107077810
5-[(4-cyano-3-pyridinyl)oxy]-2-nitrobenzoic acid
CID 107077781
5-(6-methylpyrimidin-4-yl)oxy-2-nitrobenzoic acid
CID 107077807
CID 91046691
CID 91046691
2-methyl-4-[(4-methyl-5-nitro-2-pyridinyl)oxy]benzoic acid
CID 107672545
5-[(3-bromo-5-chloro-2-pyridinyl)oxy]-2-nitrobenzoic acid
CID 107077846
5-[(3-chloro-4-pyridinyl)oxy]-2-nitrobenzoic acid
CID 107077869
5-(6-chloroquinolin-2-yl)oxy-2-nitrobenzoic acid
CID 13337869
5-(3-iodophenoxy)-2-nitrobenzoic acid
CID 43216913
5-(4-bromo-3-fluorophenoxy)-2-nitrobenzoic acid
CID 65203349
5-(3-fluorophenoxy)-2-nitrobenzoic acid
CID 16795814

Frequently Asked Questions

What is the IUPAC name of 5-(5-cyanopyrazin-2-yl)oxy-2-nitrobenzoic acid?
The IUPAC name of 5-(5-cyanopyrazin-2-yl)oxy-2-nitrobenzoic acid (CID 107077766) is 5-(5-cyanopyrazin-2-yl)oxy-2-nitrobenzoic acid.
What is the SMILES notation for 5-(5-cyanopyrazin-2-yl)oxy-2-nitrobenzoic acid?
The canonical SMILES for 5-(5-cyanopyrazin-2-yl)oxy-2-nitrobenzoic acid is N#Cc1cnc(Oc2ccc([N+](=O)[O-])c(C(=O)O)c2)cn1.
What is the InChIKey of 5-(5-cyanopyrazin-2-yl)oxy-2-nitrobenzoic acid?
The InChIKey is OTSGYJSSDGPJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6N4O5/c13-4-7-5-15-11(6-14-7)21-8-1-2-10(16(19)20)9(3-8)12(17)18/h1-3,5-6H,(H,17,18).
What are the key properties of 5-(5-cyanopyrazin-2-yl)oxy-2-nitrobenzoic acid?
5-(5-cyanopyrazin-2-yl)oxy-2-nitrobenzoic acid has a molecular weight of 286.20 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-cyanopyrazin-2-yl)oxy-2-nitrobenzoic acid is sourced from PubChem (CID 107077766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).