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1284376-94-8 | Benzenebutanoic acid, β-methyl-4-nitro-γ-oxo-
CAS No: 1284376-94-8 Catalog No: AG000Y32 MDL No:
Product Description
Catalog Number:
AG000Y32
Chemical Name:
Benzenebutanoic acid, β-methyl-4-nitro-γ-oxo-
CAS Number:
1284376-94-8
Molecular Formula:
C11H11NO5
Molecular Weight:
237.2087
IUPAC Name:
3-methyl-4-(4-nitrophenyl)-4-oxobutanoic acid
InChI:
InChI=1S/C11H11NO5/c1-7(6-10(13)14)11(15)8-2-4-9(5-3-8)12(16)17/h2-5,7H,6H2,1H3,(H,13,14)
InChI Key:
CDOBUYVGOJUWBN-UHFFFAOYSA-N
SMILES:
OC(=O)CC(C(=O)c1ccc(cc1)[N+](=O)[O-])C
Properties
Complexity:
314
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
237.064g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
237.211g/mol
Monoisotopic Mass:
237.064g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
100A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
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