Chemical : (1R,3S)-3-[(1E)-2-Chloroprop-1-en-1-yl]-2,2-dimethylcyclopropane-1-carbonyl chloride
Casrn : 97372-54-8 |
MolName : (1R,3S)-3-[(1E)-2-Chloroprop-1-en-1-yl]-2,2-dimethylcyclopropane-1-carbonyl chloride |
MolecularFormula : C9H12OCl2 |
Smiles : CC(C)([C@H]1/C=C(\C)/Cl)[C@@H]1C(Cl)=O |
InChI : InChI=1S/C9H12Cl2O/c1-5(10)4-6-7(8(11)12)9(6,2)3/h4,6-7H,1-3H3/b5-4+/t6-,7+/m1/s1 |
InChIK : GBWJUPAAJWWYLI-ZVCMNORXSA-N |
CanonicalSyTyLFy : bb9957e901b8bd2a |
TotalMolweight : 207.099 |
Molweight : 207.099 |
MonoisotopicMass : 206.026519 |
CLogP : 2.3892 |
CLogS : -2.551 |
H Acceptors : 1 |
TotalSurfaceArea : 145.49 |
Relative PSA : 0.089628 |
PolarSurfaceArea : 17.07 |
Druglikeness : -12.276 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : acyl-halogenide type |
Shape Index : 0.58333 |
Molecula Flexibility : 0.30713 |
Molecular Complexity : 0.70325 |
Fragments : 1 |
Non HAtoms : 12 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 2 |
Rotatable Bond : 2 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 6 |
Symmetricatoms : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
2 Click to Load Molecule - (1R,3S)-3-[(1E)-2-Chloroprop-1-en-1-yl]-2,2-dimethylcyclopropane-1-carbonyl chloride
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