Allylpyrocatechol
PubChem CID: 292101
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| Compound Synonyms | Allylpyrocatechol, 3-prop-2-enylbenzene-1,2-diol, 1125-74-2, 3-allylbenzene-1,2-diol, 3-(prop-2-en-1-yl)benzene-1,2-diol, NSC157714, Pyrocatechol, allyl-, starbld0029850, Enamine_000971, SCHEMBL346369, DTXSID20920817, HMS1396M03, STL562290, 3-(prop-2-enyl)-benzene-1,2-diol, AKOS001026471, NSC-157714, 12408-12-7, Z56778453 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | OccCC=C)))cccc6O |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Phenols |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzenediols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 134.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-prop-2-enylbenzene-1,2-diol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H10O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PARWTEYYJSDGQM-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1111111111111111 |
| Logs | -1.226 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.692 |
| Synonyms | allyl-catechol, allylpyrocatechol |
| Esol Class | Soluble |
| Functional Groups | C=CC, cO |
| Compound Name | Allylpyrocatechol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 150.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 150.068 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 150.17 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.1137337636363633 |
| Inchi | InChI=1S/C9H10O2/c1-2-4-7-5-3-6-8(10)9(7)11/h2-3,5-6,10-11H,1,4H2 |
| Smiles | C=CCC1=C(C(=CC=C1)O)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Dracaena Draco (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Paederia Foetida (Plant) Rel Props:Reference:ISBN:9788185042114 - 3. Outgoing r'ship
FOUND_INto/from Piper Betle (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Piper Taiwanense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Tupistra Chinensis (Plant) Rel Props:Source_db:npass_chem_all