Benzocyclobutene
PubChem CID: 69667
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| Compound Synonyms | Benzocyclobutene, Bicyclo[4.2.0]octa-1,3,5-triene, 694-87-1, Benzocyclobutane, Bicyclo(4.2.0)octa-1,3,5-triene, MF7U8F3YLB, 1,2-dihydrocyclobutabenzene, MFCD01321219, 1,2-Dihydrobenzocyclobutene, Benzocyclobutene, 1,2-dihydro-, DTXSID3073927, CHEBI:87328, BICYCLO(4.2.0)OCTA-2,4,6-TRIENE, cyclobutabenzene, C8H8, Benzocyclobutene, 98%, UNII-MF7U8F3YLB, DTXCID1046502, DTXCID70115736, STL452965, AKOS004907664, CS-W016636, DS-4372, FB57841, Bicyclo(4.2.0)octa1,3,5,7tetraene, SY052978, bicyclo[4.2.0]octa-1(6),2,4-triene, B3863, EN300-104400, F15000, Q420972 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCC2C1 |
| Deep Smiles | cccccc6)CC4 |
| Heavy Atom Count | 8.0 |
| Scaffold Graph Node Level | C1CCC2CCC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 74.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | bicyclo[4.2.0]octa-1,3,5-triene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H8 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CC2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UMIVXZPTRXBADB-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.25 |
| Logs | -3.071 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.642 |
| Synonyms | benzocyclobutane, bicyclo[4.2.0]octa-l,3,5-triene |
| Esol Class | Soluble |
| Compound Name | Benzocyclobutene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 104.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 104.063 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 104.15 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | 1.2272576000000004 |
| Inchi | InChI=1S/C8H8/c1-2-4-8-6-5-7(8)3-1/h1-4H,5-6H2 |
| Smiles | C1CC2=CC=CC=C21 |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Amomum Subulatum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1336 - 2. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients