Chemical : (2E)-3-(2-Chloro-5-nitrophenyl)prop-2-enal
Casrn : 31368-60-2 |
MolName : (2E)-3-(2-Chloro-5-nitrophenyl)prop-2-enal |
MolecularFormula : C9H6NO3Cl |
Smiles : [O-][N+](c(cc1)cc(/C=C/C=O)c1Cl)=O |
InChI : InChI=1S/C9H6ClNO3/c10-9-4-3-8(11(13)14)6-7(9)2-1-5-12/h1-6H |
InChIK : YGRWDGMIJOLYCX-UHFFFAOYSA-N |
CanonicalSyTyLFy : 3e2852914dd83534 |
TotalMolweight : 211.604 |
Molweight : 211.604 |
MonoisotopicMass : 211.003621 |
CLogP : 1.2956 |
CLogS : -3.428 |
H Acceptors : 4 |
TotalSurfaceArea : 158.39 |
Relative PSA : 0.27439 |
PolarSurfaceArea : 62.89 |
Druglikeness : -10.404 |
Mutagenic : low |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : low |
Nasty Functions : aromatic nitro |
Shape Index : 0.64286 |
Molecula Flexibility : 0.30766 |
Molecular Complexity : 0.64123 |
Fragments : 1 |
Non HAtoms : 14 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
Rotatable Bond : 3 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 1 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |