Chemical : (1E)-1-(tert-Butylimino)-3-methylbutan-2-one
Casrn : 110383-29-4 |
MolName : (1E)-1-(tert-Butylimino)-3-methylbutan-2-one |
MolecularFormula : C9H17NO |
Smiles : CC(C)C(/C=N/C(C)(C)C)=O |
InChI : InChI=1S/C9H17NO/c1-7(2)8(11)6-10-9(3,4)5/h6-7H,1-5H3 |
InChIK : DAKGOGLPIGXYEN-UHFFFAOYSA-N |
CanonicalSyTyLFy : 48d211f400b22dad |
TotalMolweight : 155.24 |
Molweight : 155.24 |
MonoisotopicMass : 155.131014 |
CLogP : 1.1849 |
CLogS : -1.887 |
H Acceptors : 2 |
TotalSurfaceArea : 140.22 |
Relative PSA : 0.17508 |
PolarSurfaceArea : 29.43 |
Druglikeness : -3.9252 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : imine/hydrazone of aldehyde |
Shape Index : 0.63636 |
Molecula Flexibility : 0.73542 |
Molecular Complexity : 0.43944 |
Fragments : 1 |
Non HAtoms : 11 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rotatable Bond : 3 |
Sp3Atoms : 7 |
Symmetricatoms : 3 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |