Chemical : (2,2-Dimethyl-1-oxo-3,4-dihydro-2H-1lambda~5~-pyrrol-3-yl)methanol
Casrn : 176793-52-5 |
MolName : (2,2-Dimethyl-1-oxo-3,4-dihydro-2H-1lambda~5~-pyrrol-3-yl)methanol |
MolecularFormula : C7H13NO2 |
Smiles : CC1(C)[N+]([O-])=CCC1CO |
InChI : InChI=1S/C7H13NO2/c1-7(2)6(5-9)3-4-8(7)10/h4,6,9H,3,5H2,1-2H3/t6-/m1/s1 |
InChIK : TUYOGUBDFMPSLK-ZCFIWIBFSA-N |
CanonicalSyTyLFy : 5ed2aa7b01a2e044 |
TotalMolweight : 143.185 |
Molweight : 143.185 |
MonoisotopicMass : 143.094629 |
CLogP : 0.6943 |
CLogS : 0.945 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 111.93 |
Relative PSA : 0.27231 |
PolarSurfaceArea : 48.98 |
Druglikeness : -7 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : nitrone |
Shape Index : 0.6 |
Molecula Flexibility : 0.27241 |
Molecular Complexity : 0.74271 |
Fragments : 1 |
Non HAtoms : 10 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 1 |
Rotatable Bond : 1 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 8 |
Symmetricatoms : 1 |
AcidicOxygens : 1 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
2 Click to Load Molecule - (2,2-Dimethyl-1-oxo-3,4-dihydro-2H-1lambda~5~-pyrrol-3-yl)methanol
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