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89142-21-2 | 2-Quinoxalinecarboxamide, 7-bromo-3-(hydroxymethyl)-, 1,4-dioxide
CAS No: 89142-21-2 Catalog No: AG003XIL MDL No:
Product Description
Catalog Number:
AG003XIL
Chemical Name:
2-Quinoxalinecarboxamide, 7-bromo-3-(hydroxymethyl)-, 1,4-dioxide
CAS Number:
89142-21-2
Molecular Formula:
C10H8BrN3O4
Molecular Weight:
314.0922
IUPAC Name:
7-bromo-3-(hydroxymethyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide
InChI:
InChI=1S/C10H8BrN3O4/c11-5-1-2-6-7(3-5)14(18)9(10(12)16)8(4-15)13(6)17/h1-3,15H,4H2,(H2,12,16)
InChI Key:
NQUXPMZDYCKBRM-UHFFFAOYSA-N
SMILES:
OCc1c(C(=O)N)[n+]([O-])c2c([n+]1[O-])ccc(c2)Br
Properties
Complexity:
425
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
312.97g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
314.095g/mol
Monoisotopic Mass:
312.97g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
110A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0
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