2-(Ethoxycarbonyl)-3-methylquinoxalinediium-1,4-diolate
Basic information
- CAS
13297-18-2- Standard SMILES
CCOC(=O)c1c(C)n([O-])c2ccccc2[n+]1=O- InChIKey
GMGXWZSYCXQDEF-UHFFFAOYSA-N- Molecular formula
- C12H12N2O4
- Average molar mass
- 248.23 g/mol
- Monoisotopic mass
- 248.07970687
Names & identifiers
- Preferred name
- 2-(Ethoxycarbonyl)-3-methylquinoxalinediium-1,4-diolate
- IUPAC
- ethyl 3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate
- English name
- 2-(Ethoxycarbonyl)-3-methylquinoxalinediium-1,4-diolate
- Molecular formula
- C12H12N2O4
- Molecular weight
- 248.23
Names & synonyms
13297-18-22-(ethoxycarbonyl)-3-methylquinoxalinediium-1,4-diolateethyl 3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate3-(ethoxycarbonyl)-2-methylquinoxaline-1,4-diium-1,4-bis(olate)2-(Ethoxycarbonyl)-3-methylquinoxaline 1,4-dioxideEthyl 3-methyl-2-quinoxalinecarboxylate 1,4-dioxideNSC720460SCHEMBL9112187CHEMBL1673135DTXSID90328048CH-625STK368262
Show more names
ETHYL 2-METHYLQUINOXALINE-3-CARBOXYLATE-1,4-DIOXIDE2-Quinoxalinecarboxylic acid, 3-methyl-, ethyl ester, 1,4-dioxide
AKOS005444772NSC-720460SDCCGMLS-0065364.P001DB-260145ST51057732AB00080646-01AE-848/32503022SR-01000204519
Database identifiers
- CAS
13297-18-2- PubChem CID
- 404277
- DTXSID
DTXSID90328048- ChEMBL
CHEMBL1673135- Nikkaji
- J2.045.006A
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 72.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 405
Physicochemical properties
- Melting point
- 137 °C · 137 °C
- Boiling point
- 450.2 · 450.2±55.0 °C(Predicted)
- Density
- 1.32 · 1.32±0.1 g/cm3(Predicted)
- pka
- 1.66 · 1.66±0.30(Predicted)
Chemistry & industry
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