Free Chemical Databases
-
[Synonyms]
NSC36159
ZINC00161383
6275-83-8
[Structure]
[ Properties Computed from Structure]
Molecular Weight 126.11334 [g/mol] Molecular Formula C5H6N2O2 XLogP 0.1 H-Bond Donor 1 H-Bond Acceptor 3 Rotatable Bond Count 1 Tautomer Count 3 Exact Mass 126.042927 MonoIsotopic Mass 126.042927 Topological Polar Surface Area 70 Heavy Atom Count 9 Formal Charge 0 Complexity 177 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: N-acetyl-2-cyanoacetamide
Canonical SMILES: CC(=O)NC(=O)CC#N
InChI: InChI=1/C5H6N2O2/c1-4(8)7-5(9)2-3-6/h2H2,1H3,(H,7,8,9)/f/h7H
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