Chemical : (2,2-Dimethyloxan-4-ylidene)propanedinitrile
Casrn : 65413-43-6 |
MolName : (2,2-Dimethyloxan-4-ylidene)propanedinitrile |
MolecularFormula : C10H12N2O |
Smiles : CC(C)(C1)OCCC1=C(C#N)C#N |
InChI : InChI=1S/C10H12N2O/c1-10(2)5-8(3-4-13-10)9(6-11)7-12/h3-5H2,1-2H3 |
InChIK : YHYIZEQPYZCEGE-UHFFFAOYSA-N |
CanonicalSyTyLFy : 90a15eb65b8a3c47 |
TotalMolweight : 176.218 |
Molweight : 176.218 |
MonoisotopicMass : 176.094963 |
CLogP : 1.2391 |
CLogS : -2.334 |
H Acceptors : 3 |
TotalSurfaceArea : 152.55 |
Relative PSA : 0.24333 |
PolarSurfaceArea : 56.81 |
Druglikeness : -10.901 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : twice activated DB; 1,1-dinitril |
Shape Index : 0.53846 |
Molecula Flexibility : 0.15555 |
Molecular Complexity : 0.67089 |
Fragments : 1 |
Non HAtoms : 13 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 7 |
Symmetricatoms : 3 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |