3DMET: B00479

Universal description

 
Entry B00479
Name Acetone cyanohydrin; alpha-Hydroxyisobutyronitrile; 2-Hydroxy-2-methylpropanenitrile; 2-Methyllactonitrile; Acetone cyanhydrin; 2-Hydroxyisobutyronitrile
Formula C4H7NO
Weight 85.0528
Canonical SMILES CC(C)(O)C#N
InChI 1/C4H7NO/c1-4(2,6)3-5/h6H,1-2H3
CASRN® 75-86-5
COMPOUND C02659
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 85.106
LogP(o/w) -0.047
SlogP 0.280884
LogS -0.41979
SMR 2.19108
TPSA (A2) 44.02
Number of rings 0
Number of atoms 13
   Chiral atoms 0
   H-bond acceptor 2
   H-bond donor 1
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 6
Number of bonds 12
   Single bonds 11
   Rotatable single bonds 0
   Double bonds 0
   Triple bonds 1
   Aromatic bonds 0
Volume (A3) 92.5
ASA (A2) 256.079
VSA (A2) 120.337
Density 0.920065
Diameter 3
Dipole (debye) 0
Globularity 0.568715
Potential energy (kcal/mol) 16.0689
   angle bend energy 1.20317
   electrostatic energy 7.50633
   non-bond energy 11.4813
   out-of-plane energy 0
   solvation energy -11.9697
   bond stretch-bend energy 0.0702682
   torsion energy 1.68365
   Van del Waals energy 3.97493

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry