2,3,1-Benzodiazaborine, 1,2-dihydro-1-methyl-
PubChem CID: 589005
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| Compound Synonyms | 2,3,1-Benzodiazaborine, 1,2-dihydro-1-methyl-, APSCAXKGZJHSAU-UHFFFAOYSA-N, 1-Methyl-1,2-dihydro-2,3,1-benzodiazaborinine # |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 24.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCCC2C1 |
| Deep Smiles | Cb[nH]nccc6cccc6 |
| Heavy Atom Count | 11.0 |
| Scaffold Graph Node Level | B1NNCC2CCCCC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 169.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-methyl-2H-2,3,1-benzodiazaborinine |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H9BN2 |
| Scaffold Graph Node Bond Level | B1NN=Cc2ccccc21 |
| Inchi Key | APSCAXKGZJHSAU-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 1,2-dihydro-1-methyl-2,3,1-benzodiazaborine |
| Esol Class | Soluble |
| Functional Groups | CB1ccC=NN1 |
| Compound Name | 2,3,1-Benzodiazaborine, 1,2-dihydro-1-methyl- |
| Exact Mass | 144.086 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 144.086 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 143.98 |
| Gi Absorption | False |
| 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/C8H9BN2/c1-9-8-5-3-2-4-7(8)6-10-11-9/h2-6,11H,1H3 |
| Smiles | B1(C2=CC=CC=C2C=NN1)C |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Robinia Pseudoacacia (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1329670