Chemical : 1,2,3-Trimethyl-5-nitro-1H-imidazol-3-ium iodide
Casrn : 22544-26-9 |
MolName : 1,2,3-Trimethyl-5-nitro-1H-imidazol-3-ium iodide |
MolecularFormula : I.C6H10N3O2 |
Smiles : Cc(n1C)[n+](C)cc1[N+]([O-])=O.[I-] |
InChI : InChI=1S/C6H10N3O2.HI/c1-5-7(2)4-6(8(5)3)9(10)11;/h4H,1-3H3;1H/q+1;/p-1 |
InChIK : XFODCCZVONHLDE-UHFFFAOYSA-M |
CanonicalSyTyLFy : 85ef8974c82f7ecb |
TotalMolweight : 283.064 |
Molweight : 156.164 |
MonoisotopicMass : 156.077302 |
CLogP : -4.3078 |
CLogS : -0.37 |
H Acceptors : 5 |
TotalSurfaceArea : 120.21 |
Relative PSA : 0.33317 |
PolarSurfaceArea : 54.63 |
Druglikeness : -3.0248 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : tert. immonium; aromatic nitro |
Shape Index : 0.54545 |
Molecula Flexibility : 0.26311 |
Molecular Complexity : 0.80507 |
Fragments : 2 |
Non HAtoms : 11 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
Rotatable Bond : 1 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 5 |
Sp3Atoms : 4 |
Aromatic Nitrogens : 2 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |