Chemical : (1R,2R)-2-Ethenylcyclohexane-1-carbonyl chloride
Casrn : 180908-12-7 |
MolName : (1R,2R)-2-Ethenylcyclohexane-1-carbonyl chloride |
MolecularFormula : C9H13OCl |
Smiles : C=C[C@@H](CCCC1)[C@@H]1C(Cl)=O |
InChI : InChI=1S/C9H13ClO/c1-2-7-5-3-4-6-8(7)9(10)11/h2,7-8H,1,3-6H2/t7-,8+/m0/s1 |
InChIK : XLBGWZKOOVJXNX-JGVFFNPUSA-N |
CanonicalSyTyLFy : 1963e4fc0e59f91c |
TotalMolweight : 172.654 |
Molweight : 172.654 |
MonoisotopicMass : 172.065492 |
CLogP : 1.9651 |
CLogS : -2.23 |
H Acceptors : 1 |
TotalSurfaceArea : 137.75 |
Relative PSA : 0.094664 |
PolarSurfaceArea : 17.07 |
Druglikeness : -17.125 |
Mutagenic : high |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : low |
Nasty Functions : acyl-halogenide type |
Shape Index : 0.54545 |
Molecula Flexibility : 0.45671 |
Molecular Complexity : 0.70527 |
Fragments : 1 |
Non HAtoms : 11 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 2 |
Rotatable Bond : 2 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 6 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |