Chemical : (2-Bromo-2-methylhexan-3-yl)propanedinitrile
Casrn : 105694-94-8 |
MolName : (2-Bromo-2-methylhexan-3-yl)propanedinitrile |
MolecularFormula : C10H15N2Br |
Smiles : CCCC(C(C#N)C#N)C(C)(C)Br |
InChI : InChI=1S/C10H15BrN2/c1-4-5-9(10(2,3)11)8(6-12)7-13/h8-9H,4-5H2,1-3H3/t9-/m0/s1 |
InChIK : BTLNOUYYGCBVDE-VIFPVBQESA-N |
CanonicalSyTyLFy : afff5d91bdf85dd6 |
TotalMolweight : 243.147 |
Molweight : 243.147 |
MonoisotopicMass : 242.041859 |
CLogP : 2.875 |
CLogS : -3.601 |
H Acceptors : 2 |
TotalSurfaceArea : 175.26 |
Relative PSA : 0.15474 |
PolarSurfaceArea : 47.58 |
Druglikeness : -16.773 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : sec./tert. alkyl-bromide/iodide; |
Shape Index : 0.53846 |
Molecula Flexibility : 0.53469 |
Molecular Complexity : 0.56122 |
Fragments : 1 |
Non HAtoms : 13 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 1 |
Rotatable Bond : 4 |
Sp3Atoms : 8 |
Symmetricatoms : 3 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |