(2-Nitroethyl)benzene
PubChem CID: 80208
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| Compound Synonyms | (2-Nitroethyl)benzene, 6125-24-2, 2-Nitroethylbenzene, 1-Nitro-2-phenylethane, Benzene, (2-nitroethyl)-, 1-(PHENYL) 2-NITROETHANE, EINECS 228-094-0, MFCD00210449, NSC 23854, DTXSID30210155, 1-(2-nitroethyl)benzene, 2-phenylnitroethane, NSC23854, 2-nitro-ethyl-benzene, 1-phenyl-2-nitroethane, 2-Phenyl-1-nitro-ethane, SCHEMBL264237, CHEMBL4572176, DTXCID30132646, Benzene, (2-nitroethyl)-(8CI), GLXC-03171, NSC-23854, AKOS006240249, CS-W021067, FP69890, Benzene, (2-nitroethyl)-(8CI)(9CI), AS-33131, SY043104, NS00022496, EN300-65029, Z995234780, 228-094-0 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 45.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | [O-][N+]=O)CCcccccc6 |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Flavouring compound [Flavornet] |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 125.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-nitroethylbenzene |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H9NO2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | XAWCLWKTUKMCMO-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 1-nitro-2-phenyl ethane, 2-phenyl-nitroethane |
| Esol Class | Soluble |
| Functional Groups | C[N+](=O)[O-] |
| Compound Name | (2-Nitroethyl)benzene |
| Exact Mass | 151.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 151.063 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 151.16 |
| 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/C8H9NO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2 |
| Smiles | C1=CC=C(C=C1)CC[N+](=O)[O-] |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Jasminum Officinale (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 2. Outgoing r'ship
FOUND_INto/from Lycopersicon Esculentum (Plant) Rel Props:Reference:ISBN:9788172362461