3DMET: B00479

Universal description

 
Entry B00479
Name acetone cyanohydrin; α-hydroxyisobutyronitrile; 2-hydroxy-2-methylpropanenitrile; 2-methyllactonitrile; acetone cyanhydrin; 2-hydroxyisobutyronitrile
Formula C4H7NO
Weight 85.105
Canonical SMILES CC(C)(O)C#N
InChI 1/C4H7NO/c1-4(2,6)3-5/h6H,1-2H3
KEGG C02659
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

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
ASA (A2) 255.309
VSA (A2) 120.178
Density 0.925065
Diameter 3
Dipole (debye) 0.768117
Globularity 0.529567
Potential energy (kcal/mol) 13.7435
   angle bend energy 0.305247
   electrostatic energy 6.94412
   non-bond energy 11.5409
   out-of-plane energy 0
   solvation energy -11.083
   bond stretch-bend energy 0.0602598
   torsion energy 1.37683
   Van del Waals energy 4.59676