Chemical : (2-Cyanocyclopenta-2,4-dien-1-ylidene)propanedinitrile
Casrn : 90440-65-6 |
MolName : (2-Cyanocyclopenta-2,4-dien-1-ylidene)propanedinitrile |
MolecularFormula : C9H3N3 |
Smiles : N#CC(C#N)=C1C(C#N)=CC=C1 |
InChI : InChI=1S/C9H3N3/c10-4-7-2-1-3-9(7)8(5-11)6-12/h1-3H |
InChIK : GNUQRHOQVGDPCG-UHFFFAOYSA-N |
CanonicalSyTyLFy : 111dcb98bbe40845 |
TotalMolweight : 153.144 |
Molweight : 153.144 |
MonoisotopicMass : 153.032697 |
CLogP : 0.5734 |
CLogS : -2.282 |
H Acceptors : 3 |
TotalSurfaceArea : 139.26 |
Relative PSA : 0.29212 |
PolarSurfaceArea : 71.37 |
Druglikeness : -8.3962 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : twice activated DB; 1,1-dinitril |
Shape Index : 0.58333 |
Molecular Complexity : 0.69828 |
Fragments : 1 |
Non HAtoms : 12 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rings Closures : 1 |
Small Rings : 1 |
Symmetricatoms : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |