3-(4-methyl-2-nitrophenoxy)pyrazine-2-carboxylic acid

C12H9N3O5 — CID 62702106

IUPAC3-(4-methyl-2-nitrophenoxy)pyrazine-2-carboxylic acid
SMILESCc1ccc(Oc2nccnc2C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H9N3O5/c1-7-2-3-9(8(6-7)15(18)19)20-11-10(12(16)17)13-4-5-14-11/h2-6H,1H3,(H,16,17)
InChIKeyOAALKYKUSZTUDT-UHFFFAOYSA-N
MW275.22 g/mol
LogP2.18
Rot. Bonds4

About 3-(4-methyl-2-nitrophenoxy)pyrazine-2-carboxylic acid

3-(4-methyl-2-nitrophenoxy)pyrazine-2-carboxylic acid (PubChem CID 62702106) has the molecular formula C12H9N3O5 and a molecular weight of 275.22 g/mol. Its IUPAC name is 3-(4-methyl-2-nitrophenoxy)pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-methyl-2-nitrophenoxy)pyrazine-2-carboxylic acid
PubChem CID62702106
Molecular FormulaC12H9N3O5
Molecular Weight275.22 g/mol
Exact Mass275.05
IUPAC Name3-(4-methyl-2-nitrophenoxy)pyrazine-2-carboxylic acid
SMILESCc1ccc(Oc2nccnc2C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H9N3O5/c1-7-2-3-9(8(6-7)15(18)19)20-11-10(12(16)17)13-4-5-14-11/h2-6H,1H3,(H,16,17)
InChIKeyOAALKYKUSZTUDT-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

2-(4-methyl-2-nitrophenoxy)pyridine-3-carboxylic acid
CID 45437625
3-fluoro-2-(4-methyl-2-nitrophenoxy)pyridine-4-carboxylic acid
CID 105380037
3-(5-fluoro-2-nitrophenoxy)pyrazine-2-carboxylic acid
CID 62701072
4-methyl-1-(4-methyl-2-nitrophenoxy)-2-nitrobenzene
CID 19897914
3-(2-tert-butyl-4-methylphenoxy)pyrazine-2-carboxylic acid
CID 62702582
4-methyl-2-(4-methyl-2-nitrophenoxy)benzoic acid
CID 61395720
2-(4-methyl-2-nitrophenoxy)pyridin-3-amine
CID 114051805
2-(4-methyl-2-nitrophenoxy)benzoic acid
CID 61311075
6-(4-methyl-2-nitrophenoxy)pyrazine-2-carboxylic acid
CID 66455721
3-(2-fluoro-6-nitrophenoxy)pyrazine-2-carboxylic acid
CID 104832435
4-chloro-2-(4-methyl-2-nitrophenoxy)benzoic acid
CID 61395960
3-(4-tert-butyl-2-methylphenoxy)pyrazine-2-carboxylic acid
CID 62701066

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-2-nitrophenoxy)pyrazine-2-carboxylic acid?
The IUPAC name of 3-(4-methyl-2-nitrophenoxy)pyrazine-2-carboxylic acid (CID 62702106) is 3-(4-methyl-2-nitrophenoxy)pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-(4-methyl-2-nitrophenoxy)pyrazine-2-carboxylic acid?
The canonical SMILES for 3-(4-methyl-2-nitrophenoxy)pyrazine-2-carboxylic acid is Cc1ccc(Oc2nccnc2C(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of 3-(4-methyl-2-nitrophenoxy)pyrazine-2-carboxylic acid?
The InChIKey is OAALKYKUSZTUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O5/c1-7-2-3-9(8(6-7)15(18)19)20-11-10(12(16)17)13-4-5-14-11/h2-6H,1H3,(H,16,17).
What are the key properties of 3-(4-methyl-2-nitrophenoxy)pyrazine-2-carboxylic acid?
3-(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 3-(4-methyl-2-nitrophenoxy)pyrazine-2-carboxylic acid is sourced from PubChem (CID 62702106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).