Free Chemical Databases
-
[Synonyms]
NSC210416
18469-49-3
[Structure]
[ Properties Computed from Structure]
Molecular Weight 341.11756 [g/mol] Molecular Formula C11H9BrN4O4 XLogP 1.3 H-Bond Donor 3 H-Bond Acceptor 5 Rotatable Bond Count 2 Tautomer Count 6 Exact Mass 339.980717 MonoIsotopic Mass 339.980717 Topological Polar Surface Area 127 Heavy Atom Count 20 Formal Charge 0 Complexity 487 Isotope Atom Count 0 Defined Atom StereoCenter Count 0 Undefined Atom StereoCenter Count 0 Defined Bond StereoCenter Count 0 Undefined Bond StereoCenter Count 0 Covalently-Bonded Unit Count 1
[ Descriptors Computed from Structure]
IUPAC Name: 6-[(4-amino-3-nitrophenyl)methyl]-5-bromo-1H-pyrimidine-2,4-dione
Canonical SMILES: C1=CC(=C(C=C1CC2=C(C(=O)NC(=O)N2)Br)[N+](=O)[O-])N
InChI: InChI=1/C11H9BrN4O4/c12-9-7(14-11(18)15-10(9)17)3-5-1-2-6(13)8(4-5)16
(19)20/h1-2,4H,3,13H2,(H2,14,15,17,18)/f/h14-15H
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