| Formula | C2N2 |
| MW | 52.04 |
| InChIKey | JMANVNJQNLATNU-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 4 |
| Number_Heavy_Atoms | 4 |
| Number_Rings | 0 |
| Number_Bonds | 3 |
| Rotat_Bonds | 0 |
| Unbranched_Chain | 4 |
| Chiral_Centers | 0 |
| ONatoms | 2 |
| HB_Donor | 0 |
| HB_Acceptor | 2 |
| OpenEye_HB_Donors | 0 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 2 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -0.37 |
| logP | 0.03356 |
| PSA | 47.58 |
| MR | 11.226 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 71.63341 |
| PM7_Total_Energy_ev | -616.25082 |
| PM7_Electronic_Energy_ev | -1425.01944 |
| PM7_Dipole_Debye | 0.00045 |
| PM7_Point_Group | D*h |
| PM7_HOMO_Energy_ev | -13.718 |
| PM7_LUMO_Energy_ev | -1.111 |
| PM7_COSMO_Area_square_ang | 87.35 |
| PM7_COSMO_Volue_cubic_ang | 68.61 |
| PM7_Electron_Affinity_ev | 1.111 |
| PM7_Ionization_Energy_ev | 13.718 |
| PM7_Energy_Gap_ev | 12.607 |
| PM7_Global_Hardness_ev | 6.3035 |
| PM7_Global_Softness_ev | 0.1586420242722297 |
| PM7_Chemical_Potential_ev | -7.4145 |
| PM7_Electronigativity_ev | 7.4145 |
| PM7_Back_Donation_Energy_ev | -1.575875 |
| PM7_Electrophilicity_ev | 4.360657591020861 |
| OPENEYE_Name | oxalonitrile |
| SMILES | C(#N)C#N |
| Canonical_SMILES | N#CC#N |
| InChI | 1/C2N2/c3-1-2-4 |
| InChI_3D | 1S/C2N2/c3-1-2-4 |
| AuxInfo | 1/0/N:1,2,3,4/E:(1,2)(3,4)/rA:4nCCNN/rB:s1;t1;t2;/rC:;1,0,0;-1,0,0;2,0,0; |
| Duplicates | ChEBI29308 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29308.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29308.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29308.sdf |