Allylbenzene
PubChem CID: 9309
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | ALLYLBENZENE, 300-57-2, 2-Propenylbenzene, 3-Phenyl-1-propene, Prop-2-enylbenzene, 3-Phenylpropene, Benzene, 2-propenyl-, Benzene, allyl-, 1-Benzylethene, 1-Phenyl-2-propene, 1-Propene, 3-phenyl-, Allyl benzene, (prop-2-en-1-yl)benzene, Benzene, 2-propen-1-yl-, EINECS 206-095-7, MFCD00008651, NSC 18609, BRN 1098501, 3VT7C9MEQ9, DTXSID00861855, 4-05-00-01362 (Beilstein Handbook Reference), NSC-18609, ALLYLBENZENE-2,3,4,5,6-D5, 25988-53-8, allyl-benzene, 1Benzylethene, 3Phenylpropene, 2Propenylbenzene, 1Phenyl2propene, 3Phenyl1propene, Benzene, allyl, Benzene, propenyl, 2-propenyl-benzene, Benzene, 2propenyl, 1Propene, 3phenyl, Allylbenzene, 98%, Benzene, 2propen1yl, prop-2-en-1-ylbenzene, 2-Propen-1-yl-benzene, UNII-3VT7C9MEQ9, CHEMBL501879, DTXCID70810719, NSC18609, STL268883, AKOS000121504, CS-W011219, FD14063, AS-48898, Allylbenzene 100 microg/mL in Acetonitrile, DB-029432, NS00041568, P0609, EN300-16606, 10.14272/HJWLCRVIBGQPNF-UHFFFAOYSA-N.1, doi:10.14272/HJWLCRVIBGQPNF-UHFFFAOYSA-N.1, Q56435819, F0001-0925, 206-095-7 |
|---|---|
| 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 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | C=CCcccccc6 |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 78.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | prop-2-enylbenzene |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H10 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | HJWLCRVIBGQPNF-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 2-propenylbenzene |
| Esol Class | Soluble |
| Functional Groups | C=CC |
| Compound Name | Allylbenzene |
| Exact Mass | 118.078 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 118.078 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 118.18 |
| 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/C9H10/c1-2-6-9-7-4-3-5-8-9/h2-5,7-8H,1,6H2 |
| Smiles | C=CCC1=CC=CC=C1 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Cryptomeria Japonica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699267