Free Chemical Databases
-
[Synonyms]
NSC209004
[Structure]
[ Properties Computed from Structure]
Molecular Weight 161.20044 [g/mol] Molecular Formula C10H11NO XLogP 1.8 H-Bond Donor 1 H-Bond Acceptor 2 Rotatable Bond Count 2 Tautomer Count 9 Exact Mass 161.084064 MonoIsotopic Mass 161.084064 Topological Polar Surface Area 44 Heavy Atom Count 12 Formal Charge 0 Complexity 182 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: 3-(4-hydroxy-2-methylphenyl)propanenitrile
Canonical SMILES: CC1=C(C=CC(=C1)O)CCC#N
InChI: InChI=1/C10H11NO/c1-8-7-10(12)5-4-9(8)3-2-6-11/h4-5,7,12H,2-3H2,1H3
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