Chemical : (1S,2S)-3,3-Dimethylcyclopropane-1,2-dicarbonyl dichloride
Casrn : 90044-07-8 |
MolName : (1S,2S)-3,3-Dimethylcyclopropane-1,2-dicarbonyl dichloride |
MolecularFormula : C7H8O2Cl2 |
Smiles : CC(C)([C@H]1C(Cl)=O)[C@H]1C(Cl)=O |
InChI : InChI=1S/C7H8Cl2O2/c1-7(2)3(5(8)10)4(7)6(9)11/h3-4H,1-2H3/t3-,4+ |
InChIK : RORDWUWGOGTRCQ-ZXZARUISSA-N |
CanonicalSyTyLFy : 26cca4e9cb8395fd |
TotalMolweight : 195.045 |
Molweight : 195.045 |
MonoisotopicMass : 193.990134 |
CLogP : 0.3766 |
CLogS : -1.099 |
H Acceptors : 2 |
TotalSurfaceArea : 126.27 |
Relative PSA : 0.20654 |
PolarSurfaceArea : 34.14 |
Druglikeness : -11.115 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : acyl-halogenide type |
Shape Index : 0.54545 |
Molecula Flexibility : 0.50759 |
Molecular Complexity : 0.78637 |
Fragments : 1 |
Non HAtoms : 11 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 2 |
Rotatable Bond : 2 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 5 |
Symmetricatoms : 5 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |