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79344-67-5 | 2,4(1H,3H)-Pyrimidinedione, 6-[(4-nitrophenyl)amino]-
CAS No: 79344-67-5 Catalog No: AG005KAL MDL No:
Product Description
Catalog Number:
AG005KAL
Chemical Name:
2,4(1H,3H)-Pyrimidinedione, 6-[(4-nitrophenyl)amino]-
CAS Number:
79344-67-5
Molecular Formula:
C10H8N4O4
Molecular Weight:
248.1949
IUPAC Name:
6-(4-nitroanilino)-1H-pyrimidine-2,4-dione
InChI:
InChI=1S/C10H8N4O4/c15-9-5-8(12-10(16)13-9)11-6-1-3-7(4-2-6)14(17)18/h1-5H,(H3,11,12,13,15,16)
InChI Key:
DPECUKBLFXDXTG-UHFFFAOYSA-N
SMILES:
O=c1cc(Nc2ccc(cc2)[N+](=O)[O-])[nH]c(=O)[nH]1
Properties
Complexity:
407
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
248.055g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
248.198g/mol
Monoisotopic Mass:
248.055g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
116A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.6
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