CAS
940958-93-0 Purity
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940958-93-0 Purity
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2-Quinoxalinecarboxylicacid,3-methyl-,ethyl ester,4-oxide
CAS
94098-94-9
Catalog Number
ACM94098949
Category
Other Products
Molecular Weight
232.24
Molecular Formula
C12H12N2O3
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Specification
Synonyms
3-(ETHOXYCARBONYL)-2-METHYLQUINOXALIN-1-IUM-1-OLATE;ETHYL 2-METHYLQUINOXALINE-3-CARBOXYLATE-1-OXIDE
IUPAC Name
ethyl 3-methyl-4-oxidoquinoxalin-4-ium-2-carboxylate
Canonical SMILES
CCOC(=O)C1=NC2=CC=CC=C2[N+](=C1C)[O-]
InChI Key
VNYXIHXFWAWXAB-UHFFFAOYSA-N
Boiling Point
404.3ºC at 760mmHg
Melting Point
91ºC
Flash Point
198.3ºC
Density
1.26g/cm³
Exact Mass
232.08500
H-Bond Acceptor
4
H-Bond Donor
0
What is the molecular formula of the compound?
The molecular formula of the compound is C12H12N2O3.
What is the IUPAC name of the compound?
The IUPAC name of the compound is ethyl 3-methyl-4-oxidoquinoxalin-4-ium-2-carboxylate.
What is the InChI of the compound?
The InChI of the compound is InChI=1S/C12H12N2O3/c1-3-17-12(15)11-8(2)14(16)10-7-5-4-6-9(10)13-11/h4-7H,3H2,1-2H3.
What is the InChIKey of the compound?
The InChIKey of the compound is VNYXIHXFWAWXAB-UHFFFAOYSA-N.
What is the canonical SMILES of the compound?
The canonical SMILES of the compound is CCOC(=O)C1=NC2=CC=CC=C2[N+](=C1C)[O-].
What is the molecular weight of the compound?
The molecular weight of the compound is 232.23 g/mol.
What is the XLogP3-AA value of the compound?
The XLogP3-AA value of the compound is 1.2.
How many hydrogen bond donor count does the compound have?
The compound has 0 hydrogen bond donor count.
How many hydrogen bond acceptor count does the compound have?
The compound has 4 hydrogen bond acceptor count.
How many rotatable bond count does the compound have?
The compound has 3 rotatable bond count.
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