5-methyl-4-oxido(213C,1,4-15N2)pyrazin-4-ium-2-carboxylic acid

C6H6N2O3 — CID 171714220

IUPAC5-methyl-4-oxido(213C,1,4-15N2)pyrazin-4-ium-2-carboxylic acid
SMILESCc1c[15n][13c]([13C](=O)O)c[15n+]1[O-]
InChIInChI=1S/C6H6N2O3/c1-4-2-7-5(6(9)10)3-8(4)11/h2-3H,1H3,(H,9,10)/i5+1,6+1,7+1,8+1
InChIKeyDJQOOSBJCLSSEY-WKHKRNGSSA-N
MW158.10 g/mol
LogP-0.28
Rot. Bonds1

About 5-methyl-4-oxido(213C,1,4-15N2)pyrazin-4-ium-2-carboxylic acid

5-methyl-4-oxido(213C,1,4-15N2)pyrazin-4-ium-2-carboxylic acid (PubChem CID 171714220) has the molecular formula C6H6N2O3 and a molecular weight of 158.10 g/mol. Its IUPAC name is 5-methyl-4-oxido(213C,1,4-15N2)pyrazin-4-ium-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-oxido(213C,1,4-15N2)pyrazin-4-ium-2-carboxylic acid
PubChem CID171714220
Molecular FormulaC6H6N2O3
Molecular Weight158.10 g/mol
Exact Mass158.04
IUPAC Name5-methyl-4-oxido(213C,1,4-15N2)pyrazin-4-ium-2-carboxylic acid
SMILESCc1c[15n][13c]([13C](=O)O)c[15n+]1[O-]
InChIInChI=1S/C6H6N2O3/c1-4-2-7-5(6(9)10)3-8(4)11/h2-3H,1H3,(H,9,10)/i5+1,6+1,7+1,8+1
InChIKeyDJQOOSBJCLSSEY-WKHKRNGSSA-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 ≤ 500158.10
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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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-oxido(213C,1,4-15N2)pyrazin-4-ium-2-carboxylic acid?
The IUPAC name of 5-methyl-4-oxido(213C,1,4-15N2)pyrazin-4-ium-2-carboxylic acid (CID 171714220) is 5-methyl-4-oxido(213C,1,4-15N2)pyrazin-4-ium-2-carboxylic acid.
What is the SMILES notation for 5-methyl-4-oxido(213C,1,4-15N2)pyrazin-4-ium-2-carboxylic acid?
The canonical SMILES for 5-methyl-4-oxido(213C,1,4-15N2)pyrazin-4-ium-2-carboxylic acid is Cc1c[15n][13c]([13C](=O)O)c[15n+]1[O-].
What is the InChIKey of 5-methyl-4-oxido(213C,1,4-15N2)pyrazin-4-ium-2-carboxylic acid?
The InChIKey is DJQOOSBJCLSSEY-WKHKRNGSSA-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)/i5+1,6+1,7+1,8+1.
What are the key properties of 5-methyl-4-oxido(213C,1,4-15N2)pyrazin-4-ium-2-carboxylic acid?
5-methyl-4-oxido(213C,1,4-15N2)pyrazin-4-ium-2-carboxylic acid has a molecular weight of 158.10 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-oxido(213C,1,4-15N2)pyrazin-4-ium-2-carboxylic acid is sourced from PubChem (CID 171714220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).