Chemical : 6-(2,6-Dimethyl-5-nitropyrimidin-4(1H)-ylidene)cyclohexa-2,4-dien-1-one
Casrn : 100008-90-0 |
MolName : 6-(2,6-Dimethyl-5-nitropyrimidin-4(1H)-ylidene)cyclohexa-2,4-dien-1-one |
MolecularFormula : C12H11N3O3 |
Smiles : CC(NC(C)=NC1=C(C=CC=C2)C2=O)=C1[N+]([O-])=O |
InChI : InChI=1S/C12H11N3O3/c1-7-12(15(17)18)11(14-8(2)13-7)9-5-3-4-6-10(9)16/h3-6H,1-2H3,(H,13,14) |
InChIK : XSQQZRHXHXUIMK-UHFFFAOYSA-N |
CanonicalSyTyLFy : 999c405f9ee46def |
TotalMolweight : 245.237 |
Molweight : 245.237 |
MonoisotopicMass : 245.080042 |
CLogP : -0.1509 |
CLogS : -2.727 |
H Acceptors : 6 |
H Donors : 1 |
TotalSurfaceArea : 185.71 |
Relative PSA : 0.35771 |
PolarSurfaceArea : 87.28 |
Druglikeness : -1.9187 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.44444 |
Molecula Flexibility : 0.28542 |
Molecular Complexity : 0.82973 |
Fragments : 1 |
Non HAtoms : 18 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 1 |
Rings Closures : 2 |
Small Rings : 2 |
Sp3Atoms : 3 |
BasicNitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
2 Click to Load Molecule - 6-(2,6-Dimethyl-5-nitropyrimidin-4(1H)-ylidene)cyclohexa-2,4-dien-1-one
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