3-Diazo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
PubChem CID: 136038713
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| Compound Synonyms | 3-Diazo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one, SCHEMBL4279304, SXDZTOIWUJMSIH-UHFFFAOYSA-N, AKOS000319978 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 19.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCC(C2)C1C |
| Np Classifier Class | Camphane monoterpenoids |
| Deep Smiles | [N-]=[N+]=CC=O)CCC5CC5)))C)C))C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | NC1C2CCC(C2)C1O |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 339.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3Z)-3-diazo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H14N2O |
| Scaffold Graph Node Bond Level | [NH2+]=C1C(=O)C2CCC1C2 |
| Inchi Key | SXDZTOIWUJMSIH-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 3-diazo-1,7,7-trimethylbicyclo [2,2,1]heptan-2-one |
| Esol Class | Soluble |
| Functional Groups | CC(=O)C(C)=[N+]=[N-] |
| Compound Name | 3-Diazo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one |
| Exact Mass | 178.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 178.111 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 178.23 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H14N2O/c1-9(2)6-4-5-10(9,3)8(13)7(6)12-11/h6H,4-5H2,1-3H3 |
| Smiles | CC1(C2CCC1(C(=O)C2=[N+]=[N-])C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Cedrus Libani (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.813249