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306935-58-0 | 2H-Benzimidazole, 2,2-dimethyl-5-nitro-, hydrate (1:3)
CAS No: 306935-58-0 Catalog No: AG0030VF MDL No:
Product Description
Catalog Number:
AG0030VF
Chemical Name:
2H-Benzimidazole, 2,2-dimethyl-5-nitro-, hydrate (1:3)
CAS Number:
306935-58-0
Molecular Formula:
C9H15N3O5
Molecular Weight:
245.2325
IUPAC Name:
2,2-dimethyl-5-nitrobenzimidazole;trihydrate
InChI:
InChI=1S/C9H9N3O2.3H2O/c1-9(2)10-7-4-3-6(12(13)14)5-8(7)11-9;;;/h3-5H,1-2H3;3*1H2
InChI Key:
GWTXTYBTWNOIIJ-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1ccc2=NC(N=c2c1)(C)C.O.O.O
Properties
Complexity:
422
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
4
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
245.101g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
245.235g/mol
Monoisotopic Mass:
245.101g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
73.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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