3OJ
Summary
| Name: | 4-[(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-5-yl)oxy]benzene-1,2-dicarbonitrile |
| Formula: | C15 H9 B N2 O3 |
| Formal charge: | 0 |
| Formula weight: | 276.055 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-[(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-5-yl)oxy]benzene-1,2-dicarbonitrile |
| OpenEye OEToolkits | 1.7.0 | 4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzene-1,2-dicarbonitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N#Cc3cc(Oc2cc1c(B(O)OC1)cc2)ccc3C#N |
| SMILES_CANONICAL | CACTVS | 3.370 | OB1OCc2cc(Oc3ccc(C#N)c(c3)C#N)ccc12 |
| SMILES | CACTVS | 3.370 | OB1OCc2cc(Oc3ccc(C#N)c(c3)C#N)ccc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | B1(c2ccc(cc2CO1)Oc3ccc(c(c3)C#N)C#N)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | B1(c2ccc(cc2CO1)Oc3ccc(c(c3)C#N)C#N)O |
| InChI | InChI | 1.03 | InChI=1S/C15H9BN2O3/c17-7-10-1-2-13(5-11(10)8-18)21-14-3-4-15-12(6-14)9-20-16(15)19/h1-6,19H,9H2 |
| InChIKey | InChI | 1.03 | UBMGTTRDNUKZMT-UHFFFAOYSA-N |
