Chemical : (2E,4Z)-5-Chloro-2-(chloromethyl)-5-phenylpenta-2,4-dienenitrile
Casrn : 1219452-54-6 |
MolName : (2E,4Z)-5-Chloro-2-(chloromethyl)-5-phenylpenta-2,4-dienenitrile |
MolecularFormula : C12H9NCl2 |
Smiles : N#C/C(/CCl)=C\C=C(\c1ccccc1)/Cl |
InChI : InChI=1S/C12H9Cl2N/c13-8-10(9-15)6-7-12(14)11-4-2-1-3-5-11/h1-7H,8H2 |
InChIK : XLMBXRUCVWKIJS-UHFFFAOYSA-N |
CanonicalSyTyLFy : 7ac866cdbd7acd7b |
TotalMolweight : 238.116 |
Molweight : 238.116 |
MonoisotopicMass : 237.011203 |
CLogP : 3.7668 |
CLogS : -2.658 |
H Acceptors : 1 |
TotalSurfaceArea : 188.99 |
Relative PSA : 0.07175 |
PolarSurfaceArea : 23.79 |
Druglikeness : -4.9311 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : allyl/benzyl chloride |
Shape Index : 0.66667 |
Molecula Flexibility : 0.42813 |
Molecular Complexity : 0.51193 |
Fragments : 1 |
Non HAtoms : 15 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 3 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 1 |
Symmetricatoms : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
2 Click to Load Molecule - (2E,4Z)-5-Chloro-2-(chloromethyl)-5-phenylpenta-2,4-dienenitrile
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