Chemical : (1-Iodo-2-methoxypropan-2-yl)benzene
Casrn : 98236-09-0 |
MolName : (1-Iodo-2-methoxypropan-2-yl)benzene |
MolecularFormula : C10H13OI |
Smiles : CC(CI)(c1ccccc1)OC |
InChI : InChI=1S/C10H13IO/c1-10(8-11,12-2)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3/t10-/m0/s1 |
InChIK : WELIZGVJBZIGES-JTQLQIEISA-N |
CanonicalSyTyLFy : 7a647bc14e94a5c6 |
TotalMolweight : 276.112 |
Molweight : 276.112 |
MonoisotopicMass : 276.001113 |
CLogP : 2.9761 |
CLogS : -2.237 |
H Acceptors : 1 |
TotalSurfaceArea : 158.23 |
Relative PSA : 0.063199 |
PolarSurfaceArea : 9.23 |
Druglikeness : -2.0101 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : prim. alkyl-bromide/iodide |
Shape Index : 0.58333 |
Molecula Flexibility : 0.6408 |
Molecular Complexity : 0.60182 |
Fragments : 1 |
Non HAtoms : 12 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 1 |
Rotatable Bond : 3 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 5 |
Symmetricatoms : 2 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |