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Home > Nitro Compounds > 178408-11-2
178408-11-2 | Pentanamide, 4,4-dimethyl-N-[(4-nitrophenyl)thioxomethyl]-3-oxo-
CAS No: 178408-11-2 Catalog No: AG0025ZX MDL No:
Product Description
Catalog Number:
AG0025ZX
Chemical Name:
Pentanamide, 4,4-dimethyl-N-[(4-nitrophenyl)thioxomethyl]-3-oxo-
CAS Number:
178408-11-2
Molecular Formula:
C14H16N2O4S
Molecular Weight:
308.3528
IUPAC Name:
4,4-dimethyl-N-(4-nitrobenzenecarbothioyl)-3-oxopentanamide
InChI:
InChI=1S/C14H16N2O4S/c1-14(2,3)11(17)8-12(18)15-13(21)9-4-6-10(7-5-9)16(19)20/h4-7H,8H2,1-3H3,(H,15,18,21)
InChI Key:
XBSZINYUSOWIOB-UHFFFAOYSA-N
SMILES:
S=C(c1ccc(cc1)[N+](=O)[O-])NC(=O)CC(=O)C(C)(C)C
Properties
Complexity:
443
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
308.083g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
308.352g/mol
Monoisotopic Mass:
308.083g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
124A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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