Chemical : (2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)acetaldehyde
Casrn : 188985-04-8 |
MolName : (2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)acetaldehyde |
MolecularFormula : C6H5NO3 |
Smiles : O=CCN(C(C=C1)=O)C1=O |
InChI : InChI=1S/C6H5NO3/c8-4-3-7-5(9)1-2-6(7)10/h1-2,4H,3H2 |
InChIK : WWORFLNFWXZCBF-UHFFFAOYSA-N |
CanonicalSyTyLFy : f496666f8dcaf0e0 |
TotalMolweight : 139.11 |
Molweight : 139.11 |
MonoisotopicMass : 139.026944 |
CLogP : -1.4851 |
CLogS : -0.237 |
H Acceptors : 4 |
TotalSurfaceArea : 105.6 |
Relative PSA : 0.40407 |
PolarSurfaceArea : 54.45 |
Druglikeness : -8.3454 |
Mutagenic : none |
Tumorigenic : low |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.6 |
Molecula Flexibility : 0.426 |
Molecular Complexity : 0.69315 |
Fragments : 1 |
Non HAtoms : 10 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 2 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 1 |
Symmetricatoms : 3 |
Amides : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |