Chemical : (1E)-N-Hydroxy-2-(2-methylphenyl)-2-oxoethanimidoyl chloride
Casrn : 206561-77-5 |
MolName : (1E)-N-Hydroxy-2-(2-methylphenyl)-2-oxoethanimidoyl chloride |
MolecularFormula : C9H8NO2Cl |
Smiles : Cc(cccc1)c1C(/C(/Cl)=N\O)=O |
InChI : InChI=1S/C9H8ClNO2/c1-6-4-2-3-5-7(6)8(12)9(10)11-13/h2-5,13H,1H3 |
InChIK : PRETWRJJIXYKKI-UHFFFAOYSA-N |
CanonicalSyTyLFy : d354aac7dabcc372 |
TotalMolweight : 197.621 |
Molweight : 197.621 |
MonoisotopicMass : 197.024356 |
CLogP : 1.6017 |
CLogS : -2.57 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 148.01 |
Relative PSA : 0.25437 |
PolarSurfaceArea : 49.66 |
Druglikeness : -1.4775 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : acyl-halogenide type |
Shape Index : 0.61538 |
Molecula Flexibility : 0.55033 |
Molecular Complexity : 0.66483 |
Fragments : 1 |
Non HAtoms : 13 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 2 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |