5-methyl-4-oxidopyrazin-4-ium-2-carboxylic acid

C6H6N2O3 — CID 5310993

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IUPAC5-methyl-4-oxidopyrazin-4-ium-2-carboxylic acid
SMILESCc1cnc(C(=O)O)c[n+]1[O-]
InChIInChI=1S/C6H6N2O3/c1-4-2-7-5(6(9)10)3-8(4)11/h2-3H,1H3,(H,9,10)
InChIKeyDJQOOSBJCLSSEY-UHFFFAOYSA-N
MW154.12 g/mol
LogP-0.28
Rot. Bonds1

About 5-methyl-4-oxidopyrazin-4-ium-2-carboxylic acid

5-methyl-4-oxidopyrazin-4-ium-2-carboxylic acid (PubChem CID 5310993) has the molecular formula C6H6N2O3 and a molecular weight of 154.12 g/mol. Its IUPAC name is 5-methyl-4-oxidopyrazin-4-ium-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-oxidopyrazin-4-ium-2-carboxylic acid
PubChem CID5310993
Molecular FormulaC6H6N2O3
Molecular Weight154.12 g/mol
Exact Mass154.04
IUPAC Name5-methyl-4-oxidopyrazin-4-ium-2-carboxylic acid
SMILESCc1cnc(C(=O)O)c[n+]1[O-]
InChIInChI=1S/C6H6N2O3/c1-4-2-7-5(6(9)10)3-8(4)11/h2-3H,1H3,(H,9,10)
InChIKeyDJQOOSBJCLSSEY-UHFFFAOYSA-N
XLogP-0.28
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.12
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-Pyrazinecarboxylic acid
CID 1047
5-Methyl-2-pyrazinecarboxylic acid
CID 122831
6-Chloropyrazine-2-carboxylic acid
CID 14500875
Pyrazine-2,5-dicarboxylic acid
CID 255280
2-Pyrazinecarboxylic acid, 5-methyl-, methyl ester
CID 465065
5-Chloropyrazinoic acid
CID 465472
6-Methylpyrazine-2-carboxylic acid
CID 470897
6-Methoxypyrazine-2-carboxylic acid
CID 818295
3-Methylpyrazine-2-carboxylic acid
CID 13153468
5-Methoxy-2-pyrazinecarboxylic acid
CID 45789811
6-Bromopyrazine-2-carboxylic acid
CID 72212645
3-Fluoro-2-pyrazinecarboxylic acid
CID 67047953

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-oxidopyrazin-4-ium-2-carboxylic acid?
The IUPAC name of 5-methyl-4-oxidopyrazin-4-ium-2-carboxylic acid (CID 5310993) is 5-methyl-4-oxidopyrazin-4-ium-2-carboxylic acid.
What is the SMILES notation for 5-methyl-4-oxidopyrazin-4-ium-2-carboxylic acid?
The canonical SMILES for 5-methyl-4-oxidopyrazin-4-ium-2-carboxylic acid is Cc1cnc(C(=O)O)c[n+]1[O-].
What is the InChIKey of 5-methyl-4-oxidopyrazin-4-ium-2-carboxylic acid?
The InChIKey is DJQOOSBJCLSSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O3/c1-4-2-7-5(6(9)10)3-8(4)11/h2-3H,1H3,(H,9,10).
What are the key properties of 5-methyl-4-oxidopyrazin-4-ium-2-carboxylic acid?
5-methyl-4-oxidopyrazin-4-ium-2-carboxylic acid has a molecular weight of 154.12 g/mol, XLogP of -0.28, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-oxidopyrazin-4-ium-2-carboxylic acid is sourced from PubChem (CID 5310993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).