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Home > Imidazoles > 7681-76-7
7681-76-7 | 1H-Imidazole-2-methanol, 1-methyl-5-nitro-, carbamate (ester)
CAS No: 7681-76-7 Catalog No: AG00ICRL MDL No:MFCD00133801
Product Description
Catalog Number:
AG00ICRL
Chemical Name:
1H-Imidazole-2-methanol, 1-methyl-5-nitro-, carbamate (ester)
CAS Number:
7681-76-7
Molecular Formula:
C6H8N4O4
Molecular Weight:
200.1521
MDL Number:
MFCD00133801
IUPAC Name:
(1-methyl-5-nitroimidazol-2-yl)methyl carbamate
InChI:
InChI=1S/C6H8N4O4/c1-9-4(3-14-6(7)11)8-2-5(9)10(12)13/h2H,3H2,1H3,(H2,7,11)
InChI Key:
PQFRTXSWDXZRRS-UHFFFAOYSA-N
SMILES:
NC(=O)OCc1ncc(n1C)[N+](=O)[O-]
EC Number:
231-675-1
UNII:
E01R4M1063
NSC Number:
757865
Properties
Complexity:
241
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
200.055g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
200.154g/mol
Monoisotopic Mass:
200.055g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
116A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.4
Literature
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