6-(4-methyl-2-nitrophenoxy)pyrazine-2-carboxylic acid

C₁₂H₉N₃O₅ — CID 66455721

About 6-(4-methyl-2-nitrophenoxy)pyrazine-2-carboxylic acid

6-(4-methyl-2-nitrophenoxy)pyrazine-2-carboxylic acid (PubChem CID 66455721) has the molecular formula C₁₂H₉N₃O₅ and a molecular weight of 275.22 g/mol. Its IUPAC name is 6-(4-methyl-2-nitrophenoxy)pyrazine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-(4-methyl-2-nitrophenoxy)pyrazine-2-carboxylic acid
• PubChem CID: 66455721
• Molecular Formula: C₁₂H₉N₃O₅
• Molecular Weight: 275.22 g/mol
• Exact Mass: 275.05
• IUPAC Name: 6-(4-methyl-2-nitrophenoxy)pyrazine-2-carboxylic acid
• SMILES: Cc1ccc(Oc2cncc(C(=O)O)n2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C12H9N3O5/c1-7-2-3-10(9(4-7)15(18)19)20-11-6-13-5-8(14-11)12(16)17/h2-6H,1H3,(H,16,17)
• InChIKey: CDYLXHMJSWVTJT-UHFFFAOYSA-N
• XLogP: 2.18
• TPSA: 115.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	275.22
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(4-methyl-2-nitrophenoxy)pyrazine-2-carboxylic acid?

The IUPAC name of 6-(4-methyl-2-nitrophenoxy)pyrazine-2-carboxylic acid (CID 66455721) is 6-(4-methyl-2-nitrophenoxy)pyrazine-2-carboxylic acid.

What is the SMILES notation for 6-(4-methyl-2-nitrophenoxy)pyrazine-2-carboxylic acid?

The canonical SMILES for 6-(4-methyl-2-nitrophenoxy)pyrazine-2-carboxylic acid is Cc1ccc(Oc2cncc(C(=O)O)n2)c([N+](=O)[O-])c1.

What is the InChIKey of 6-(4-methyl-2-nitrophenoxy)pyrazine-2-carboxylic acid?

The InChIKey is CDYLXHMJSWVTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O5/c1-7-2-3-10(9(4-7)15(18)19)20-11-6-13-5-8(14-11)12(16)17/h2-6H,1H3,(H,16,17).

What are the key properties of 6-(4-methyl-2-nitrophenoxy)pyrazine-2-carboxylic acid?

6-(4-methyl-2-nitrophenoxy)pyrazine-2-carboxylic acid has a molecular weight of 275.22 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-methyl-2-nitrophenoxy)pyrazine-2-carboxylic acid is sourced from PubChem (CID 66455721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 66455721 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.