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Home > Imidazoles > 88876-95-3
88876-95-3 | 2,3-Butanediol, 1-(1-aziridinyl)-4-(2-nitro-1H-imidazol-1-yl)-
CAS No: 88876-95-3 Catalog No: AG004988 MDL No:
Product Description
Catalog Number:
AG004988
Chemical Name:
2,3-Butanediol, 1-(1-aziridinyl)-4-(2-nitro-1H-imidazol-1-yl)-
CAS Number:
88876-95-3
Molecular Formula:
C9H14N4O4
Molecular Weight:
242.2319
IUPAC Name:
1-(aziridin-1-yl)-4-(2-nitroimidazol-1-yl)butane-2,3-diol
InChI:
InChI=1S/C9H14N4O4/c14-7(5-11-3-4-11)8(15)6-12-2-1-10-9(12)13(16)17/h1-2,7-8,14-15H,3-6H2
InChI Key:
GRVUTPOZYSHLSJ-UHFFFAOYSA-N
SMILES:
OC(C(CN1CC1)O)Cn1ccnc1[N+](=O)[O-]
Properties
Complexity:
281
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
242.102g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
242.235g/mol
Monoisotopic Mass:
242.102g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
107A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.3
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