Basic information
- CAS
77168-88-8- Standard SMILES
Cc1c(=O)[nH]cc(C(=O)O)[n+]1[O-]- InChIKey
HUHOTJLLTVPPTE-UHFFFAOYSA-N- Molecular formula
- C6H6N2O4
- Average molar mass
- 170.12 g/mol
- Monoisotopic mass
- 170.03275668
Overview
structure in first source
Names & identifiers
- Preferred name
- 4,5-Dihydro-6-methyl-5-oxo-2-pyrazinecarboxylic acid 1-oxide
- IUPAC
- 5-methyl-4-oxido-6-oxo-1H-pyrazin-4-ium-3-carboxylic acid
- English name
- 4,5-dihydro-6-methyl-5-oxo-2-pyrazinecarboxylic acid 1-oxide
- Molecular formula
- C6H6N2O4
- Molecular weight
- 170.12
Names & synonyms
4,5-Dhopzca-177168-88-84,5-Dihydro-6-methyl-5-oxo-2-pyrazinecarboxylic acid 1-oxideDTXSID70227929Pyrazinecarboxylic acid, 4,5-dihydro-6-methyl-5-oxo-, 1-oxideRefChem:96487DTXCID701504206-Methyl-1,5-dioxo-4,5-dihydro-1lambda~5~-pyrazine-2-carboxylic acid2-Pyrazinecarboxylic acid, 4,5-dihydro-6-methyl-5-oxo-, 1-oxide
Database identifiers
- CAS
77168-88-8- PubChem CID
- 196004
- DTXSID
DTXSID70227929
Properties
Computed structural properties
- XLogP
- -1.6
- Topological polar surface area
- 95.2 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 316
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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