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23571-46-2 | Butanedioic acid, 1-[2-(5-methyl-2-nitro-1H-imidazol-1-yl)ethyl] ester
CAS No: 23571-46-2 Catalog No: AG002NPP MDL No:
Product Description
Catalog Number:
AG002NPP
Chemical Name:
Butanedioic acid, 1-[2-(5-methyl-2-nitro-1H-imidazol-1-yl)ethyl] ester
CAS Number:
23571-46-2
Molecular Formula:
C10H12N3O6-
Molecular Weight:
270.2188
IUPAC Name:
4-[2-(5-methyl-2-nitroimidazol-1-yl)ethoxy]-4-oxobutanoic acid
InChI:
InChI=1S/C10H13N3O6/c1-7-6-11-10(13(17)18)12(7)4-5-19-9(16)3-2-8(14)15/h6H,2-5H2,1H3,(H,14,15)
InChI Key:
JTXMKNWEENMQPM-UHFFFAOYSA-N
SMILES:
[O-]C(=O)CCC(=O)OCCn1c(C)cnc1[N+](=O)[O-]
Properties
Complexity:
356
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
271.08g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
271.229g/mol
Monoisotopic Mass:
271.08g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
127A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.2
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