ethyl 3-methyl-1-oxidoquinoxalin-1-ium-2-carboxylate

C12H12N2O3 — CID 588623

IUPACethyl 3-methyl-1-oxidoquinoxalin-1-ium-2-carboxylate
SMILESCCOC(=O)c1c(C)nc2ccccc2[n+]1[O-]
InChIInChI=1S/C12H12N2O3/c1-3-17-12(15)11-8(2)13-9-6-4-5-7-10(9)14(11)16/h4-7H,3H2,1-2H3
InChIKeyQQYRKXPPBDSADV-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.35
Rot. Bonds2

About ethyl 3-methyl-1-oxidoquinoxalin-1-ium-2-carboxylate

ethyl 3-methyl-1-oxidoquinoxalin-1-ium-2-carboxylate (PubChem CID 588623) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is ethyl 3-methyl-1-oxidoquinoxalin-1-ium-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-1-oxidoquinoxalin-1-ium-2-carboxylate
PubChem CID588623
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Nameethyl 3-methyl-1-oxidoquinoxalin-1-ium-2-carboxylate
SMILESCCOC(=O)c1c(C)nc2ccccc2[n+]1[O-]
InChIInChI=1S/C12H12N2O3/c1-3-17-12(15)11-8(2)13-9-6-4-5-7-10(9)14(11)16/h4-7H,3H2,1-2H3
InChIKeyQQYRKXPPBDSADV-UHFFFAOYSA-N
XLogP1.35
TPSA66.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-methyl-1-oxidoquinoxalin-1-ium-2-carboxylate
CID 14517505
ethyl 3-[(2-methoxyacetyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate
CID 3792437
diethyl 1-oxidoquinolin-1-ium-2,3-dicarboxylate
CID 13351919
(3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-ethoxybenzoate
CID 3781386
ethyl quinoxaline-2-carboxylate
CID 582701
ethyl 2-methyl-4-pentylquinoline-3-carboxylate
CID 45141729
3-O-ethyl 4-O-prop-2-enyl 2-methylquinoline-3,4-dicarboxylate
CID 177389903
CID 154709525
CID 154709525
ethyl 4-amino-2,5-dimethylquinoline-3-carboxylate
CID 66746516
ethyl 3,8-dimethylquinoxaline-2-carboxylate
CID 67396777
ethyl 4-(4-fluorophenyl)-2-methylquinoline-3-carboxylate
CID 11594733
ethyl 4-[(3-methylquinoxalin-2-yl)amino]benzoate
CID 91124666

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-1-oxidoquinoxalin-1-ium-2-carboxylate?
The IUPAC name of ethyl 3-methyl-1-oxidoquinoxalin-1-ium-2-carboxylate (CID 588623) is ethyl 3-methyl-1-oxidoquinoxalin-1-ium-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-1-oxidoquinoxalin-1-ium-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-1-oxidoquinoxalin-1-ium-2-carboxylate is CCOC(=O)c1c(C)nc2ccccc2[n+]1[O-].
What is the InChIKey of ethyl 3-methyl-1-oxidoquinoxalin-1-ium-2-carboxylate?
The InChIKey is QQYRKXPPBDSADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-3-17-12(15)11-8(2)13-9-6-4-5-7-10(9)14(11)16/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 3-methyl-1-oxidoquinoxalin-1-ium-2-carboxylate?
ethyl 3-methyl-1-oxidoquinoxalin-1-ium-2-carboxylate has a molecular weight of 232.24 g/mol, XLogP of 1.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-1-oxidoquinoxalin-1-ium-2-carboxylate is sourced from PubChem (CID 588623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).