Chemical : (2R,6R)-2,6-Dimethyl-1,4-dinitrosopiperazine
Casrn : 69271-57-4 |
MolName : (2R,6R)-2,6-Dimethyl-1,4-dinitrosopiperazine |
MolecularFormula : C6H12N4O2 |
Smiles : C[C@H](CN(C[C@H]1C)N=O)N1N=O |
InChI : InChI=1S/C6H12N4O2/c1-5-3-9(7-11)4-6(2)10(5)8-12/h5-6H,3-4H2,1-2H3/t5-,6-/m1/s1 |
InChIK : JIWAGFGPBKDFQN-PHDIDXHHSA-N |
CanonicalSyTyLFy : e77d6f80ce52bbee |
TotalMolweight : 172.187 |
Molweight : 172.187 |
MonoisotopicMass : 172.096026 |
CLogP : 0.157 |
CLogS : -0.122 |
H Acceptors : 6 |
TotalSurfaceArea : 133.24 |
Relative PSA : 0.4218 |
PolarSurfaceArea : 65.34 |
Druglikeness : 2.4751 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : nitroso |
Shape Index : 0.66667 |
Molecula Flexibility : 0.4888 |
Molecular Complexity : 0.61893 |
Fragments : 1 |
Non HAtoms : 12 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
StereoCenters : 2 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 6 |
Symmetricatoms : 3 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |