1-Oxo-1H-2-benzopyran-3-carboxaldehyde
PubChem CID: 12582097
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| Compound Synonyms | 34328-51-3, 1-Oxo-1H-2-benzopyran-3-carboxaldehyde, 1-Oxo-1H-2-benzopyran-3-carbaldehyde, 957F4KY3G5, 1-Oxidanylideneisochromene-3-carbaldehyde, UNII-957F4KY3G5, 1H-2-Benzopyran-3-carboxaldehyde, 1-oxo-, Artemidinal, 3-Formylisocoumarin, 1-oxo-1H-isochromene-3-carbaldehyde, 3-formyl isocoumarin, Isocoumarin-3-carboxaldehyde, SCHEMBL700502, 1-oxoisochromene-3-carbaldehyde, CHEBI:173471, DTXSID601283631, EN300-8217708, Z1511755845 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CCCCC12 |
| Np Classifier Class | Isocoumarins |
| Deep Smiles | O=Ccccccccc6c=O)o%10 |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Isocoumarins and derivatives |
| Scaffold Graph Node Level | OC1OCCC2CCCCC21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 267.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P16152 |
| Iupac Name | 1-oxoisochromene-3-carbaldehyde |
| Class | Isocoumarins and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.6 |
| Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H6O3 |
| Scaffold Graph Node Bond Level | O=c1occc2ccccc12 |
| Inchi Key | ALHVSADYXQWYJH-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Synonyms | 3-Formylisocoumarin, Artemidinal, Isocoumarin-3-carboxaldehyde, 1-oxo-1h-2-benzopyran-3-carboxaldehyde, artemidinal |
| Esol Class | Soluble |
| Functional Groups | c=O, cC=O, coc |
| Compound Name | 1-Oxo-1H-2-benzopyran-3-carboxaldehyde |
| Kingdom | Organic compounds |
| Exact Mass | 174.032 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 174.032 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 174.15 |
| 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/C10H6O3/c11-6-8-5-7-3-1-2-4-9(7)10(12)13-8/h1-6H |
| Smiles | C1=CC=C2C(=C1)C=C(OC2=O)C=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 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Dracunculus (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729