Chemical : (2,2-dicyano-3-azabicyclo[2.2.1]hept-5-en-3-yl) 4-nitrobenzoate
Casrn : 33414-56-1 |
MolName : (2,2-dicyano-3-azabicyclo[2.2.1]hept-5-en-3-yl) 4-nitrobenzoate |
MolecularFormula : C15H10N4O4 |
Smiles : N#CC(C1C=CC2C1)(C#N)N2OC(c(cc1)ccc1[N+]([O-])=O)=O |
InChI : InChI=1S/C15H10N4O4/c16-8-15(9-17)11-3-6-13(7-11)18(15)23-14(20)10-1-4-12(5-2-10)19(21)22/h1-6,11,13H,7H2 |
InChIK : PFCLUDNXHHIWTA-UHFFFAOYSA-N |
CanonicalSyTyLFy : 3ad86e8bf1859ee8 |
TotalMolweight : 310.268 |
Molweight : 310.268 |
MonoisotopicMass : 310.070206 |
CLogP : -0.3363 |
CLogS : -3.728 |
H Acceptors : 8 |
TotalSurfaceArea : 227.07 |
Relative PSA : 0.3705 |
PolarSurfaceArea : 122.94 |
Druglikeness : -14.044 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : low |
Irritant : none |
Nasty Functions : aromatic nitro; 1,1-dinitrile |
Shape Index : 0.52174 |
Molecula Flexibility : 0.25895 |
Molecular Complexity : 0.81047 |
Fragments : 1 |
Non HAtoms : 23 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
StereoCenters : 2 |
Rotatable Bond : 4 |
Rings Closures : 3 |
Small Rings : 4 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 7 |
Symmetricatoms : 4 |
AcidicOxygens : 1 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |