JV1
Summary
| Name: | (~{E})-3-(1,3-benzodioxol-5-yl)-1-(3-nitrophenyl)prop-2-en-1-one |
| Formula: | C16 H11 N O5 |
| Formal charge: | 0 |
| Formula weight: | 297.262 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (~{E})-3-(1,3-benzodioxol-5-yl)-1-(3-nitrophenyl)prop-2-en-1-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C16H11NO5/c18-14(12-2-1-3-13(9-12)17(19)20)6-4-11-5-7-15-16(8-11)22-10-21-15/h1-9H,10H2/b6-4+ |
| InChIKey | InChI | 1.03 | MALGARLLWBWYQV-GQCTYLIASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | [O-][N+](=O)c1cccc(c1)C(=O)\C=C\c2ccc3OCOc3c2 |
| SMILES | CACTVS | 3.385 | [O-][N+](=O)c1cccc(c1)C(=O)C=Cc2ccc3OCOc3c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)[N+](=O)[O-])C(=O)/C=C/c2ccc3c(c2)OCO3 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)[N+](=O)[O-])C(=O)C=Cc2ccc3c(c2)OCO3 |
