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116904-71-3 | Benzenebutanoic acid, 3-nitro-β-oxo-, ethyl ester
CAS No: 116904-71-3 Catalog No: AG000DCN MDL No:
Product Description
Catalog Number:
AG000DCN
Chemical Name:
Benzenebutanoic acid, 3-nitro-β-oxo-, ethyl ester
CAS Number:
116904-71-3
Molecular Formula:
C12H13NO5
Molecular Weight:
251.2353
IUPAC Name:
ethyl 4-(3-nitrophenyl)-3-oxobutanoate
InChI:
InChI=1S/C12H13NO5/c1-2-18-12(15)8-11(14)7-9-4-3-5-10(6-9)13(16)17/h3-6H,2,7-8H2,1H3
InChI Key:
GSKBATUYMHEXQM-UHFFFAOYSA-N
SMILES:
CCOC(=O)CC(=O)Cc1cccc(c1)[N+](=O)[O-]
NSC Number:
212180
Properties
Complexity:
323
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
251.079g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
251.238g/mol
Monoisotopic Mass:
251.079g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
89.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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