| Formula | C3N2O |
| MW | 80.05 |
| InChIKey | JSGHQDAEHDRLOI-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 6 |
| Number_Heavy_Atoms | 6 |
| Number_Rings | 0 |
| Number_Bonds | 5 |
| Rotat_Bonds | 0 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 0 |
| ONatoms | 3 |
| HB_Donor | 0 |
| HB_Acceptor | 3 |
| OpenEye_HB_Donors | 0 |
| OpenEye_HB_Acceptors | 3 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 3 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -0.8 |
| logP | -0.39734 |
| PSA | 64.65 |
| MR | 16.233 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 48.94239 |
| PM7_Total_Energy_ev | -1033.84023 |
| PM7_Electronic_Energy_ev | -2925.79847 |
| PM7_Dipole_Debye | 0.44378 |
| PM7_Point_Group | C2v |
| PM7_HOMO_Energy_ev | -12.295 |
| PM7_LUMO_Energy_ev | -2.261 |
| PM7_COSMO_Area_square_ang | 113.73 |
| PM7_COSMO_Volue_cubic_ang | 95.44 |
| PM7_Electron_Affinity_ev | 2.261 |
| PM7_Ionization_Energy_ev | 12.295 |
| PM7_Energy_Gap_ev | 10.034 |
| PM7_Global_Hardness_ev | 5.017 |
| PM7_Global_Softness_ev | 0.19932230416583616 |
| PM7_Chemical_Potential_ev | -7.278 |
| PM7_Electronigativity_ev | 7.278 |
| PM7_Back_Donation_Energy_ev | -1.25425 |
| PM7_Electrophilicity_ev | 5.278979868447279 |
| OPENEYE_Name | carbonyl dicyanide |
| SMILES | C(#N)C(=O)C#N |
| Canonical_SMILES | N#CC(=O)C#N |
| InChI | 1/C3N2O/c4-1-3(6)2-5 |
| InChI_3D | 1S/C3N2O/c4-1-3(6)2-5 |
| AuxInfo | 1/0/N:1,2,3,4,5,6/E:(1,2)(4,5)/rA:6nCCCNNO/rB:;s1s2;t1;t2;d3;/rC:;1.5,.866,0;1,0,0;-1,0,0;2,1.7321,0;1.5,-.866,0; |
| Duplicates | ChEBI33187 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33187.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33187.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33187.sdf |