Monobromostyrene (mixed isomers)
PubChem CID: 7667
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| Compound Synonyms | Benzene, bromoethenyl-, 2-bromoethenylbenzene, Bromostyrene, 1335-06-4, (2-Bromo-vinyl)-benzene, 2-Phenylethenyl bromide, 588-72-7, DTXSID501014586, L50CQ41322, beta-bromo styrene, PhCH=CHBr, AR-BROMOSTYRENE, AB00116, MONOBROMOSTYRENE (MIXED ISOMERS), DB-040473, 215-617-2 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | BrC=Ccccccc6 |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Styrenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 90.7 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-bromoethenylbenzene |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H7Br |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | YMOONIIMQBGTDU-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | bromostyrene |
| Esol Class | Soluble |
| Functional Groups | cC=CBr |
| Compound Name | Monobromostyrene (mixed isomers) |
| Exact Mass | 181.973 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 181.973 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 183.04 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C8H7Br/c9-7-6-8-4-2-1-3-5-8/h1-7H |
| Smiles | C1=CC=C(C=C1)C=CBr |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Pandanus Odorifer (Plant) Rel Props:Reference:ISBN:9788171360536 - 2. Outgoing r'ship
FOUND_INto/from Pandanus Tectorius (Plant) Rel Props:Reference:ISBN:9788172361266