Methylcoumarin (mixed isomers)
PubChem CID: 17130
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| Compound Synonyms | 3-Methylcoumarin, 2445-82-1, 3-METHYL-CHROMEN-2-ONE, 3-Methyl-2H-chromen-2-one, Methyl-2-benzopyrone, 3-methylchromen-2-one, COUMARIN, 3-METHYL-, 2H-1-Benzopyran-2-one, 3-methyl-, 1333-47-7, 3-Methyl-2H-1-benzopyran-2-one, methylcoumarin, 2H-1-Benzopyran-2-one, methyl-, EINECS 215-592-8, 5HV5045SSF, 9PCU0P29Z3, NSC-65664, EINECS 219-498-8, NSC 65664, BRN 0122776, UNII-5HV5045SSF, UNII-9PCU0P29Z3, 3-Methylcumarin, NSC65664, MFCD00059758, METHYLCOUMARINS, METHYLCOUMARIN, 3-, NCIOpen2_000275, SCHEMBL30023, 5-17-10-00165 (Beilstein Handbook Reference), methyl-2h-1-benzopyran-2-one, 3-Methyl-2H-chromen-2-one #, DTXSID10870978, DTXCID001516387, DTXSID201031385, AKOS006271530, SY308503, NS00047711, F72673, 10.14272/VIIIJFZJKFXOGG-UHFFFAOYSA-N.1, doi:10.14272/VIIIJFZJKFXOGG-UHFFFAOYSA-N.1, Q27272861 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | O=cocccccc6cc%10C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CCCCC2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 230.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methylchromen-2-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H8O2 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccccc2o1 |
| Inchi Key | VIIIJFZJKFXOGG-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 3-methyl coumarin, 3-methylcoumarin |
| Esol Class | Soluble |
| Functional Groups | c=O, coc |
| Compound Name | Methylcoumarin (mixed isomers) |
| Exact Mass | 160.052 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 160.052 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 160.17 |
| 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 |
| Inchi | InChI=1S/C10H8O2/c1-7-6-8-4-2-3-5-9(8)12-10(7)11/h2-6H,1H3 |
| Smiles | CC1=CC2=CC=CC=C2OC1=O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698477