(2-Nitroethyl)benzene
AlkaPlorer ID: AK307863
Synonym: 1-Nitro-2-phenylethane, β-Nitroethylbenzene, β-Phenylnitroethane
IUPAC Name: 2-nitroethylbenzene
Structure
SMILES: O=[N+]([O-])CCC1=CC=CC=C1
InChI: InChI=1S/C8H9NO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKey: XAWCLWKTUKMCMO-UHFFFAOYSA-N
Reference
Essential Oil of<i>Dennettia tripetala</i>Leaves from Benin
PubChem CID: 80208
CAS: 6125-24-2
LOTUS: LTS0121064
SuperNatural Ⅲ: SN0425198
Source
Properties Information
Molecule Weight: 151.165
TPSA？: 43.14
MolLogP？: 1.5057999999999998
Number of H-Donors: 0
Number of H-Acceptors: 2
RingCount: 1
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Escherichia coli | Escherichia coli | Activity | nan | None | 10.1021/acs.jmedchem.9b00355 |
| Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacter pylori) | Flavodoxin | Activity | nan | None | 10.1021/acs.jmedchem.9b00355 |
| Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacter pylori) | Flavodoxin | MIC | 106000.0 | nM | 10.1021/acs.jmedchem.9b00355 |
| Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacter pylori) | Flavodoxin | MIC | 212000.0 | nM | 10.1021/acs.jmedchem.9b00355 |
| Homo sapiens | HeLa | MCC50 | 1000.0 | uM | 10.1021/acs.jmedchem.9b00355 |
| Staphylococcus aureus | Staphylococcus aureus | Activity | nan | None | 10.1021/acs.jmedchem.9b00355 |
| None | ADMET | TI | 4.7 | None | 10.1021/acs.jmedchem.9b00355 |
| None | ADMET | TI | 9.4 | None | 10.1021/acs.jmedchem.9b00355 |
| None | ADMET | TI | 605.0 | None | 10.1021/acs.jmedchem.9b00355 |