2-Hydroxy-3-nitro-1,2-propanedicarboxylic acid
Basic information
- CAS
73491-90-4- Standard SMILES
O=C(O)CC(O)(C[N+](=O)[O-])C(=O)O- InChIKey
MTIGFRIXIPBOPZ-UHFFFAOYSA-N- Molecular formula
- C5H7NO7
- Average molar mass
- 193.11 g/mol
- Monoisotopic mass
- 193.02225156
Overview
transition-state analog for aconitase; structure in first source
Names & identifiers
- Preferred name
- 2-Hydroxy-3-nitro-1,2-propanedicarboxylic acid
- IUPAC
- 2-hydroxy-2-(nitromethyl)butanedioic acid
- English name
- 2-hydroxy-3-nitro-1,2-propanedicarboxylic acid
- Molecular weight
- 0
Names & synonyms
NitrocitrateHyn-1,2-pdcaButanedioic acid, 2-hydroxy-2-(nitromethyl)-73491-90-42-Hydroxy-3-nitro-1,2-propanedicarboxylic acidRefChem:873972-hydroxy-2-(nitromethyl)butanedioic acidDTXSID80994256
Database identifiers
- CAS
73491-90-4- PubChem CID
- 166579
- DTXSID
DTXSID80994256
Properties
Computed structural properties
- XLogP
- -1.4
- Topological polar surface area
- 141 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 4
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 244
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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