Chemical : (2,6-Dioxopiperidin-3-yl)acetaldehyde
Casrn : 69632-95-7 |
MolName : (2,6-Dioxopiperidin-3-yl)acetaldehyde |
MolecularFormula : C7H9NO3 |
Smiles : O=CCC(CCC(N1)=O)C1=O |
InChI : InChI=1S/C7H9NO3/c9-4-3-5-1-2-6(10)8-7(5)11/h4-5H,1-3H2,(H,8,10,11)/t5-/m1/s1 |
InChIK : KUGHGYAFYVZUOX-RXMQYKEDSA-N |
CanonicalSyTyLFy : 90d8a7e59be16a3a |
TotalMolweight : 155.152 |
Molweight : 155.152 |
MonoisotopicMass : 155.058244 |
CLogP : -0.8032 |
CLogS : -1.227 |
H Acceptors : 4 |
H Donors : 1 |
TotalSurfaceArea : 120.28 |
Relative PSA : 0.42052 |
PolarSurfaceArea : 63.24 |
Druglikeness : 0.45963 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.72727 |
Molecula Flexibility : 0.47835 |
Molecular Complexity : 0.67346 |
Fragments : 1 |
Non HAtoms : 11 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 1 |
Rotatable Bond : 2 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 4 |
Amides : 1 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |