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15118-49-7 | Benzenebutanoic acid, 4-nitro-γ-oxo-
CAS No: 15118-49-7 Catalog No: AG001N5J MDL No:
Product Description
Catalog Number:
AG001N5J
Chemical Name:
Benzenebutanoic acid, 4-nitro-γ-oxo-
CAS Number:
15118-49-7
Molecular Formula:
C10H9NO5
Molecular Weight:
223.1822
IUPAC Name:
4-(4-nitrophenyl)-4-oxobutanoic acid
InChI:
InChI=1S/C10H9NO5/c12-9(5-6-10(13)14)7-1-3-8(4-2-7)11(15)16/h1-4H,5-6H2,(H,13,14)
InChI Key:
NVQAKPKZYJWBTP-UHFFFAOYSA-N
SMILES:
OC(=O)CCC(=O)c1ccc(cc1)[N+](=O)[O-]
NSC Number:
116419
Properties
Complexity:
288
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
223.048g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
223.184g/mol
Monoisotopic Mass:
223.048g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
100A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
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