Octahydro-4H-1,4-ethanoindene-4-carbonyl chloride
Formula:C12H17OCl
CAS:100020-95-9
| Property | Value |
| Casrn | 100020-95-9 |
| MolName | Octahydro-4H-1,4-ethanoindene-4-carbonyl chloride |
| MolecularFormula | C12H17OCl |
| Smiles | O=C(C1(CCC2)C(CC3)C2C3CC1)Cl |
| InChI | InChI=1S/C12H17ClO/c13-11(14)12-6-1-2-9-8(5-7-12)3-4-10(9)12/h8-10H,1-7H2 |
| InChIK | JFDNLCLFCJWMAD-UHFFFAOYSA-N |
| CanonicalSyTyLFy | 93d0a91ba83b1d66 |
| TotalMolweight | 212.719 |
| Molweight | 212.719 |
| MonoisotopicMass | 212.096792 |
| CLogP | 2.3219 |
| CLogS | -2.96 |
| H Acceptors | 1 |
| TotalSurfaceArea | 150.4 |
| Relative PSA | 0.086702 |
| PolarSurfaceArea | 17.07 |
| Druglikeness | -11.962 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | acyl-halogenide type |
| Shape Index | 0.42857 |
| Molecula Flexibility | 0.3325 |
| Molecular Complexity | 0.73369 |
| Fragments | 1 |
| Non HAtoms | 14 |
| NonCHAtoms | 2 |
| Electronegative Atoms | 2 |
| StereoCenters | 4 |
| Rotatable Bond | 1 |
| Rings Closures | 3 |
| Small Rings | 4 |
| Sp3Atoms | 11 |
| StereoCon | unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |