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69195-97-7 | 2-NITRO-1-[5-NITRO-1-BENZYL-1H-IMIDAZOL-4-YL] ETHANONE
CAS No: 69195-97-7 Catalog No: AG005WWQ MDL No:
Product Description
Catalog Number:
AG005WWQ
Chemical Name:
2-NITRO-1-[5-NITRO-1-BENZYL-1H-IMIDAZOL-4-YL] ETHANONE
CAS Number:
69195-97-7
Molecular Formula:
C12H10N4O5
Molecular Weight:
290.2316
IUPAC Name:
1-(1-benzyl-5-nitroimidazol-4-yl)-2-nitroethanone
InChI:
InChI=1S/C12H10N4O5/c17-10(7-15(18)19)11-12(16(20)21)14(8-13-11)6-9-4-2-1-3-5-9/h1-5,8H,6-7H2
InChI Key:
NCGPOUCWHOHOER-UHFFFAOYSA-N
SMILES:
O=C(c1ncn(c1[N+](=O)[O-])Cc1ccccc1)C[N+](=O)[O-]
Properties
Complexity:
413
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
290.065g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
290.235g/mol
Monoisotopic Mass:
290.065g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
127A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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