5-(3-cyanopyrazin-2-yl)oxy-2-nitrobenzoic acid

C12H6N4O5 — CID 107077810

IUPAC5-(3-cyanopyrazin-2-yl)oxy-2-nitrobenzoic acid
SMILESN#Cc1nccnc1Oc1ccc([N+](=O)[O-])c(C(=O)O)c1
InChIInChI=1S/C12H6N4O5/c13-6-9-11(15-4-3-14-9)21-7-1-2-10(16(19)20)8(5-7)12(17)18/h1-5H,(H,17,18)
InChIKeyYCSHHKDIVSSXQG-UHFFFAOYSA-N
MW286.20 g/mol
LogP1.75
Rot. Bonds4

About 5-(3-cyanopyrazin-2-yl)oxy-2-nitrobenzoic acid

5-(3-cyanopyrazin-2-yl)oxy-2-nitrobenzoic acid (PubChem CID 107077810) has the molecular formula C12H6N4O5 and a molecular weight of 286.20 g/mol. Its IUPAC name is 5-(3-cyanopyrazin-2-yl)oxy-2-nitrobenzoic acid.

Molecular Properties

Compound Name5-(3-cyanopyrazin-2-yl)oxy-2-nitrobenzoic acid
PubChem CID107077810
Molecular FormulaC12H6N4O5
Molecular Weight286.20 g/mol
Exact Mass286.03
IUPAC Name5-(3-cyanopyrazin-2-yl)oxy-2-nitrobenzoic acid
SMILESN#Cc1nccnc1Oc1ccc([N+](=O)[O-])c(C(=O)O)c1
InChIInChI=1S/C12H6N4O5/c13-6-9-11(15-4-3-14-9)21-7-1-2-10(16(19)20)8(5-7)12(17)18/h1-5H,(H,17,18)
InChIKeyYCSHHKDIVSSXQG-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-(3-cyanopyrazin-2-yl)oxybenzoic acid
CID 106502963
5-[(4-cyano-3-pyridinyl)oxy]-2-nitrobenzoic acid
CID 107077781
5-(5-cyanopyrazin-2-yl)oxy-2-nitrobenzoic acid
CID 107077766
5-(4-methyl-3-oxopyrazin-2-yl)oxy-2-nitrobenzoic acid
CID 107077887
5-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)oxy]-2-nitrobenzoic acid
CID 107077957
5-[(3-bromo-5-chloro-2-pyridinyl)oxy]-2-nitrobenzoic acid
CID 107077846
5-(6-methylpyrimidin-4-yl)oxy-2-nitrobenzoic acid
CID 107077807
CID 91046691
CID 91046691
4-bromo-2-(3-cyanopyrazin-2-yl)oxybenzoic acid
CID 62683663
2-(3-cyanopyrazin-2-yl)oxy-4-fluorobenzoic acid
CID 107016607
5-[(3-chloro-4-pyridinyl)oxy]-2-nitrobenzoic acid
CID 107077869
4-(3-cyanopyrazin-2-yl)oxybenzamide
CID 62683866

Frequently Asked Questions

What is the IUPAC name of 5-(3-cyanopyrazin-2-yl)oxy-2-nitrobenzoic acid?
The IUPAC name of 5-(3-cyanopyrazin-2-yl)oxy-2-nitrobenzoic acid (CID 107077810) is 5-(3-cyanopyrazin-2-yl)oxy-2-nitrobenzoic acid.
What is the SMILES notation for 5-(3-cyanopyrazin-2-yl)oxy-2-nitrobenzoic acid?
The canonical SMILES for 5-(3-cyanopyrazin-2-yl)oxy-2-nitrobenzoic acid is N#Cc1nccnc1Oc1ccc([N+](=O)[O-])c(C(=O)O)c1.
What is the InChIKey of 5-(3-cyanopyrazin-2-yl)oxy-2-nitrobenzoic acid?
The InChIKey is YCSHHKDIVSSXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6N4O5/c13-6-9-11(15-4-3-14-9)21-7-1-2-10(16(19)20)8(5-7)12(17)18/h1-5H,(H,17,18).
What are the key properties of 5-(3-cyanopyrazin-2-yl)oxy-2-nitrobenzoic acid?
5-(3-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-(3-cyanopyrazin-2-yl)oxy-2-nitrobenzoic acid is sourced from PubChem (CID 107077810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).