VRC
Summary
| Name: | (4S)-2-(aminomethyl)-4-nitrocyclohexa-2,5-dien-1-one |
| Formula: | C7 H8 N2 O3 |
| Formal charge: | 0 |
| Formula weight: | 168.15 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (4S)-2-(aminomethyl)-4-nitrocyclohexa-2,5-dien-1-one |
| OpenEye OEToolkits | 3.1.0.0 | 2-(aminomethyl)-4-nitro-cyclohexa-2,5-dien-1-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=[N+]([O-])C1C=CC(=O)C(CN)=C1 |
| InChI | InChI | 1.06 | InChI=1S/C7H8N2O3/c8-4-5-3-6(9(11)12)1-2-7(5)10/h1-3,6H,4,8H2/t6-/m0/s1 |
| InChIKey | InChI | 1.06 | RIRRHVGTJTXLLP-LURJTMIESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NCC1=C[C@H](C=CC1=O)[N+]([O-])=O |
| SMILES | CACTVS | 3.385 | NCC1=C[CH](C=CC1=O)[N+]([O-])=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | C1=CC(=O)C(=CC1[N+](=O)[O-])CN |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | C1=CC(=O)C(=CC1[N+](=O)[O-])CN |
