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Home > Nitro Compounds > 89058-99-1
89058-99-1 | 5-Pyrimidinecarbonitrile, 1,4-dihydro-6-(4-nitrophenyl)-4-oxo-2-phenyl-
CAS No: 89058-99-1 Catalog No: AG0041LJ MDL No:
Product Description
Catalog Number:
AG0041LJ
Chemical Name:
5-Pyrimidinecarbonitrile, 1,4-dihydro-6-(4-nitrophenyl)-4-oxo-2-phenyl-
CAS Number:
89058-99-1
Molecular Formula:
C17H10N4O3
Molecular Weight:
318.2863
IUPAC Name:
4-(4-nitrophenyl)-6-oxo-2-phenyl-1H-pyrimidine-5-carbonitrile
InChI:
InChI=1S/C17H10N4O3/c18-10-14-15(11-6-8-13(9-7-11)21(23)24)19-16(20-17(14)22)12-4-2-1-3-5-12/h1-9H,(H,19,20,22)
InChI Key:
ZDWUIKKPNUHGJT-UHFFFAOYSA-N
SMILES:
N#Cc1c(=O)nc([nH]c1c1ccc(cc1)[N+](=O)[O-])c1ccccc1
Properties
Complexity:
639
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
318.075g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
318.292g/mol
Monoisotopic Mass:
318.075g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
111A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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