Cinnamoylimidazole
PubChem CID: 5357650
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| Compound Synonyms | N-trans-Cinnamoylimidazole, 1138-15-4, Cinnamoylimidazole, trans-Cinnamoylimidazole, Imidazole, 1-cinnamoyl-, trans-, Imidazole, 1-cinnamoyl-, (E)-, 2-Propen-1-one, 1-(1H-imidazol-1-yl)-3-phenyl-, (2E)-, (E)-1-imidazol-1-yl-3-phenylprop-2-en-1-one, 2979-51-3, 1-(TRANS-CINNAMOYL)IMIDAZOLE, EINECS 214-510-8, NSC 83261, NSC 131923, (E)-1-(1H-Imidazol-1-yl)-3-phenylprop-2-en-1-one, 1H-Imidazole, 1-(1-oxo-3-phenyl-2-propenyl)-, (E)-, DTXSID60883659, Imidazole, trans-, Imidazole, (E)-, 1H-Imidazole, (E)-, (2E)-1-(1H-imidazol-1-yl)-3-phenylprop-2-en-1-one, 1H-Imidazole, 1-((2E)-1-oxo-3-phenyl-2-propenyl)-, 1H-Imidazole, 1-[(2E)-1-oxo-3-phenyl-2-propenyl]-, EINECS 221-036-5, MFCD00005288, 1-(1-Oxo-3-phenylallyl)-1H-imidazole, trans-1-Cinnamoylimidazole, 2-Propen-1-one,1-(1H-imidazol-1-yl)-3-phenyl-, SCHEMBL1186024, DTXCID201023166, NSC83261, NSC-83261, NSC131923, STK037903, AKOS003595776, NSC-131923, AS-69469, NS00044673, D95839, 1-[(2E)-3-Phenyl-2-propenoyl]-1H-imidazole #, 1H-Imidazole, 1-(1-oxo-3-phenyl-2-propenyl)-, (E)-(9CI), 214-510-8 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 34.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)C1CCCC1 |
| Np Classifier Class | Chalcones, Imidazole alkaloids |
| Deep Smiles | O=Cncncc5)))))/C=C/cccccc6 |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)N1CCNC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 244.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-1-imidazol-1-yl-3-phenylprop-2-en-1-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H10N2O |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)n1ccnc1 |
| Inchi Key | XVGXMXZUJNAGFZ-VOTSOKGWSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | trans-1-cinnamoylimidazole |
| Esol Class | Soluble |
| Functional Groups | c/C=C/C(=O)n(c)c, cnc |
| Compound Name | Cinnamoylimidazole |
| Exact Mass | 198.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 198.079 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 198.22 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H10N2O/c15-12(14-9-8-13-10-14)7-6-11-4-2-1-3-5-11/h1-10H/b7-6+ |
| Smiles | C1=CC=C(C=C1)/C=C/C(=O)N2C=CN=C2 |
| Np Classifier Biosynthetic Pathway | Alkaloids, Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Histidine alkaloids, Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamomum Verum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1331141