NTC
Summary
| Name: | 2-HYDROXY-2-NITROMETHYL SUCCINIC ACID |
| Formula: | C5 H7 N O7 |
| Formal charge: | 0 |
| Formula weight: | 193.112 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2R)-2-hydroxy-2-(nitromethyl)butanedioic acid |
| OpenEye OEToolkits | 1.5.0 | (2R)-2-hydroxy-2-(nitromethyl)butanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)CC(O)(C(=O)O)C[N+](=O)[O-] |
| SMILES_CANONICAL | CACTVS | 3.341 | OC(=O)C[C@@](O)(C[N+]([O-])=O)C(O)=O |
| SMILES | CACTVS | 3.341 | OC(=O)C[C](O)(C[N+]([O-])=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C(C(=O)O)[C@@](C[N+](=O)[O-])(C(=O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | C(C(=O)O)C(C[N+](=O)[O-])(C(=O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C5H7NO7/c7-3(8)1-5(11,4(9)10)2-6(12)13/h11H,1-2H2,(H,7,8)(H,9,10)/t5-/m1/s1 |
| InChIKey | InChI | 1.03 | MTIGFRIXIPBOPZ-RXMQYKEDSA-N |
