Chemical : (2-Oxopyridin-1(2H)-yl)acetonitrile
Casrn : 218920-79-7 |
MolName : (2-Oxopyridin-1(2H)-yl)acetonitrile |
MolecularFormula : C7H6N2O |
Smiles : N#CCN(C=CC=C1)C1=O |
InChI : InChI=1S/C7H6N2O/c8-4-6-9-5-2-1-3-7(9)10/h1-3,5H,6H2 |
InChIK : DWDWZOINPDAWBD-UHFFFAOYSA-N |
CanonicalSyTyLFy : 709e0f6dbc9ac2a6 |
TotalMolweight : 134.138 |
Molweight : 134.138 |
MonoisotopicMass : 134.048013 |
CLogP : -0.4598 |
CLogS : -1.189 |
H Acceptors : 3 |
TotalSurfaceArea : 116.52 |
Relative PSA : 0.25875 |
PolarSurfaceArea : 44.1 |
Druglikeness : -2.4655 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : low |
Irritant : high |
Nasty Functions : |
Shape Index : 0.7 |
Molecula Flexibility : 0.40233 |
Molecular Complexity : 0.65917 |
Fragments : 1 |
Non HAtoms : 10 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 1 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 1 |
Amides : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |