2H-Chromene
PubChem CID: 9211
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| Compound Synonyms | 2H-Chromene, 254-04-6, 2H-1-BENZOPYRAN, Benzopyran, 1,2-Benzopyran, delta-3-Chromene, 3-Chromene, 1,2-Chromene, 7U3W6XRV5U, BRN 0109871, UNII-7U3W6XRV5U, chrom-3-ene, 2H-benzo[b]pyran, SCHEMBL9208, 5-17-02-00019 (Beilstein Handbook Reference), SCHEMBL5393578, SCHEMBL7618970, 1,2-BENZOPYRAN [MI], CHEBI:35601, DTXSID80180051, AAA25404, AKOS004907959, EN300-156549, N13096 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 9.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCCC2C1 |
| Np Classifier Class | Isocoumarins |
| Deep Smiles | C=CccOC6))cccc6 |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | C1CCC2OCCCC2C1 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 140.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2H-chromene |
| Prediction Hob | 1.0 |
| Class | Benzopyrans |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.3 |
| Superclass | Organoheterocyclic compounds |
| Subclass | 1-benzopyrans |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H8O |
| Scaffold Graph Node Bond Level | C1=Cc2ccccc2OC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KYNSBQPICQTCGU-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1111111111111111 |
| Logs | -2.901 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.453 |
| Synonyms | 1,2-Benzopyran, 2H-1-Benzopyran, 3-Chromene, Delta-3-Chromene, Δ-3-chromene, 5,7-Dimethoxy-2-methyl-2H-benzopyran, Chromene I, 2h-1-benzopyran, benzopyran |
| Esol Class | Soluble |
| Functional Groups | cC=CC, cOC |
| Compound Name | 2H-Chromene |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 132.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 132.058 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 132.16 |
| 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 |
| Esol | -2.5209044 |
| Inchi | InChI=1S/C9H8O/c1-2-6-9-8(4-1)5-3-7-10-9/h1-6H,7H2 |
| Smiles | C1C=CC2=CC=CC=C2O1 |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 1-benzopyrans |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Scutellaria Barbata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Uvaria Narum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.9699463