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117131-20-1 | 1H-Benzimidazole-2-carboxylic acid, 5-nitro-, ethyl ester, 3-oxide
CAS No: 117131-20-1 Catalog No: AG000DS2 MDL No:
Product Description
Catalog Number:
AG000DS2
Chemical Name:
1H-Benzimidazole-2-carboxylic acid, 5-nitro-, ethyl ester, 3-oxide
CAS Number:
117131-20-1
Molecular Formula:
C10H9N3O5
Molecular Weight:
251.1956
IUPAC Name:
ethyl 1-hydroxy-6-nitrobenzimidazole-2-carboxylate
InChI:
InChI=1S/C10H9N3O5/c1-2-18-10(14)9-11-7-4-3-6(13(16)17)5-8(7)12(9)15/h3-5,15H,2H2,1H3
InChI Key:
FCNBKJFFFMDAHV-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1[nH]c2c([n+]1[O-])cc(cc2)[N+](=O)[O-]
Properties
Complexity:
345
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
251.054g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
251.198g/mol
Monoisotopic Mass:
251.054g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
110A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
Literature
| Title | Journal |
|---|---|
| 2H-benzimidazole 1,3-dioxide derivatives: a new family of water-soluble anti-trypanosomatid agents. | Journal of medicinal chemistry 20060601 |
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