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89128-09-6 | 1H-Imidazole-1-carboxylic acid, 2-methyl-4-nitro-, phenylmethyl ester
CAS No: 89128-09-6 Catalog No: AG003YAX MDL No:
Product Description
Catalog Number:
AG003YAX
Chemical Name:
1H-Imidazole-1-carboxylic acid, 2-methyl-4-nitro-, phenylmethyl ester
CAS Number:
89128-09-6
Molecular Formula:
C12H11N3O4
Molecular Weight:
261.2334
IUPAC Name:
benzyl 2-methyl-4-nitroimidazole-1-carboxylate
InChI:
InChI=1S/C12H11N3O4/c1-9-13-11(15(17)18)7-14(9)12(16)19-8-10-5-3-2-4-6-10/h2-7H,8H2,1H3
InChI Key:
LDARYHUAYIOYFD-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cn(c(n1)C)C(=O)OCc1ccccc1
Properties
Complexity:
338
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
261.075g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
261.237g/mol
Monoisotopic Mass:
261.075g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
89.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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