Chemical : (1R,3R)-1,2,2,3-Tetramethylcyclopentane-1-carbonyl chloride
Casrn : 923593-85-5 |
MolName : (1R,3R)-1,2,2,3-Tetramethylcyclopentane-1-carbonyl chloride |
MolecularFormula : C10H17OCl |
Smiles : C[C@H](CC1)C(C)(C)[C@]1(C)C(Cl)=O |
InChI : InChI=1S/C10H17ClO/c1-7-5-6-10(4,8(11)12)9(7,2)3/h7H,5-6H2,1-4H3/t7-,10-/m0/s1 |
InChIK : MCSGEBVLLSLSNN-XVKPBYJWSA-N |
CanonicalSyTyLFy : 129c26d91fb8f8a5 |
TotalMolweight : 188.697 |
Molweight : 188.697 |
MonoisotopicMass : 188.096792 |
CLogP : 2.2865 |
CLogS : -2.265 |
H Acceptors : 1 |
TotalSurfaceArea : 143.05 |
Relative PSA : 0.091157 |
PolarSurfaceArea : 17.07 |
Druglikeness : -15.767 |
Mutagenic : high |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : acyl-halogenide type |
Shape Index : 0.5 |
Molecula Flexibility : 0.40835 |
Molecular Complexity : 0.72397 |
Fragments : 1 |
Non HAtoms : 12 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 2 |
Rotatable Bond : 1 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 9 |
Symmetricatoms : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |