Isocoumarin
PubChem CID: 68108
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| Compound Synonyms | Isocoumarin, 1H-2-Benzopyran-1-one, 491-31-6, 1H-isochromen-1-one, isochromen-1-one, 3,4-Benzo-2-pyrone, UNII-SR89982S3E, CHEBI:38759, SR89982S3E, DTXSID8060080, Benzoic acid, 2-(2-hydroxyethenyl)-, delta-lactone, Isocoumarins, MFCD08061387, SCHEMBL76183, CHEMBL457811, DTXCID6040666, AKOS006285714, AS-76786, N10038, EN300-6487432, Q412756, Z1198175817, 835-104-2 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CCCCC12 |
| Np Classifier Class | Isocoumarins |
| Deep Smiles | O=cocccc6cccc6 |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Isocoumarins and derivatives |
| Scaffold Graph Node Level | OC1OCCC2CCCCC21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 196.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | isochromen-1-one |
| Class | Isocoumarins and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.9 |
| Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H6O2 |
| Scaffold Graph Node Bond Level | O=c1occc2ccccc12 |
| Inchi Key | IQZZFVDIZRWADY-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 1H-2-Benzopyran-1-one, 3,4-Benzo-2-pyrone, isocoumarin |
| Esol Class | Soluble |
| Functional Groups | c=O, coc |
| Compound Name | Isocoumarin |
| Kingdom | Organic compounds |
| Exact Mass | 146.037 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 146.037 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 146.14 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C9H6O2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H |
| Smiles | C1=CC=C2C(=C1)C=COC2=O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Isocoumarins and derivatives |
| Np Classifier Superclass | Coumarins |
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