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

C12H9N3O5 — CID 66455721

IUPAC6-(4-methyl-2-nitrophenoxy)pyrazine-2-carboxylic acid
SMILESCc1ccc(Oc2cncc(C(=O)O)n2)c([N+](=O)[O-])c1
InChIInChI=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)
InChIKeyCDYLXHMJSWVTJT-UHFFFAOYSA-N
MW275.22 g/mol
LogP2.18
Rot. Bonds4

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 Name6-(4-methyl-2-nitrophenoxy)pyrazine-2-carboxylic acid
PubChem CID66455721
Molecular FormulaC12H9N3O5
Molecular Weight275.22 g/mol
Exact Mass275.05
IUPAC Name6-(4-methyl-2-nitrophenoxy)pyrazine-2-carboxylic acid
SMILESCc1ccc(Oc2cncc(C(=O)O)n2)c([N+](=O)[O-])c1
InChIInChI=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)
InChIKeyCDYLXHMJSWVTJT-UHFFFAOYSA-N
XLogP2.18
TPSA115.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.22
LogP ≤ 52.18
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

6-(4-bromo-2-nitrophenoxy)pyrazine-2-carboxylic acid
CID 66457113
6-(5-fluoro-2-nitrophenoxy)pyrazine-2-carboxylic acid
CID 66458082
methyl 6-(4-chloro-2-nitrophenoxy)pyrazine-2-carboxylate
CID 66457481
4-methyl-1-(4-methyl-2-nitrophenoxy)-2-nitrobenzene
CID 19897914
6-(3-chloro-4-nitrophenoxy)pyrazine-2-carboxylic acid
CID 66458284
4-methyl-2-(4-methyl-2-nitrophenoxy)benzoic acid
CID 61395720
3-(4-methyl-2-nitrophenoxy)pyrazine-2-carboxylic acid
CID 62702106
2-(4-methyl-2-nitrophenoxy)benzoic acid
CID 61311075
methyl 6-(2-chloro-4-methylphenoxy)pyrazine-2-carboxylate
CID 66457109
methyl 6-(3-methyl-4-nitrophenoxy)pyrazine-2-carboxylate
CID 66457692
5-bromo-2-(4-methyl-2-nitrophenoxy)pyridine
CID 61374554
2-(4-methyl-2-nitrophenoxy)pyridine-3-carboxylic acid
CID 45437625

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).