3-Nitropropanoate
Basic information
- CAS
7417-34-7- Standard SMILES
O=C([O-])CC[N+](=O)[O-]- InChIKey
WBLZUCOIBUDNBV-UHFFFAOYSA-M- Molecular formula
- C3H4NO4-
- Average molar mass
- 118.07 g/mol
- Monoisotopic mass
- 118.01403261
Overview
3-nitropropanoate is the conjugate base of 3-nitropropanoic acid; major species at pH 7.3. It is a conjugate base of a 3-nitropropanoic acid. It is a tautomer of a 3-aci-nitropropanoate.
Names & identifiers
- Preferred name
- 3-Nitropropanoate
- IUPAC
- 3-nitropropanoate
Names & synonyms
3-Nitropropanoate3-Nitropropionate3-nitropropanoate anion3-nitropropionate anion3-nitropropanoate(1-)3-nitropropionate(1-)CHEBI:59899DTXSID401300463BDBM50274515Propanoic acid, 3-nitro-, ion(1-)7417-34-7Q27126950
Database identifiers
- CAS
7417-34-7- PubChem CID
- 6971075
- DTXSID
DTXSID401300463- ChEBI
CHEBI:59899
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 86 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 8
- Formal charge
- -1
- Complexity
- 98.8
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Related reactions
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Compound notes
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