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139975-80-7 | 1H-Imidazole-1-propanoic acid, 5-bromo-2-methyl-4-nitro-, ethyl ester
CAS No: 139975-80-7 Catalog No: AG001BVX MDL No:
Product Description
Catalog Number:
AG001BVX
Chemical Name:
1H-Imidazole-1-propanoic acid, 5-bromo-2-methyl-4-nitro-, ethyl ester
CAS Number:
139975-80-7
Molecular Formula:
C9H12BrN3O4
Molecular Weight:
306.1133
IUPAC Name:
ethyl 3-(5-bromo-2-methyl-4-nitroimidazol-1-yl)propanoate
InChI:
InChI=1S/C9H12BrN3O4/c1-3-17-7(14)4-5-12-6(2)11-9(8(12)10)13(15)16/h3-5H2,1-2H3
InChI Key:
QHNLWJOCPDJOSH-UHFFFAOYSA-N
SMILES:
CCOC(=O)CCn1c(C)nc(c1Br)[N+](=O)[O-]
Properties
Complexity:
297
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
305.001g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
306.116g/mol
Monoisotopic Mass:
305.001g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
89.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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