Chemical : (2,6-Dimethylphenyl)prop-1-en-2-ylcarbamyl chloride
Casrn : 86586-81-4 |
MolName : (2,6-Dimethylphenyl)prop-1-en-2-ylcarbamyl chloride |
MolecularFormula : C12H14NOCl |
Smiles : CC(N(C(Cl)=O)c1c(C)cccc1C)=C |
InChI : InChI=1S/C12H14ClNO/c1-8(2)14(12(13)15)11-9(3)6-5-7-10(11)4/h5-7H,1H2,2-4H3 |
InChIK : NTXRGSYAQRVRJG-UHFFFAOYSA-N |
CanonicalSyTyLFy : 30226a75a2aae0c2 |
TotalMolweight : 223.702 |
Molweight : 223.702 |
MonoisotopicMass : 223.076391 |
CLogP : 4.4265 |
CLogS : -4.403 |
H Acceptors : 2 |
TotalSurfaceArea : 176.26 |
Relative PSA : 0.094122 |
PolarSurfaceArea : 20.31 |
Druglikeness : -7.9859 |
Mutagenic : high |
Tumorigenic : low |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : acyl-halogenide type |
Shape Index : 0.46667 |
Molecula Flexibility : 0.56518 |
Molecular Complexity : 0.67407 |
Fragments : 1 |
Non HAtoms : 15 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 2 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 3 |
Symmetricatoms : 3 |
Amides : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |