Basic information
- Standard SMILES
NC(C(=O)O)=C(C=CC=O)C(=O)O- InChIKey
KACPVQQHDVBVFC-UHFFFAOYSA-N- Molecular formula
- C7H7NO5
- Average molar mass
- 185.13 g/mol
- Monoisotopic mass
- 185.03242232
Names & identifiers
- Preferred name
- 2-Amino-3-(3-oxo-1-propen-1-yl)-2-butenedioic acid
- IUPAC
- 2-amino-3-(3-oxoprop-1-enyl)but-2-enedioic acid
- English name
- 2-amino-3-(3-oxoprop-1-enyl)but-2-enedioic acid
- Molecular formula
- C7H7NO5
- Molecular weight
- 185.13
Names & synonyms
16597-58-3DTXSID102742552-Amino-3-(3-oxo-1-propen-1-yl)-2-butenedioic acidRefChem:1062152DTXCID40225735SCHEMBL1881661-amino-4-formyl-1,3-butadiene-1,2-dicarboxylic acid2-amino-3-carboxymuconic acid semialdehyde2-amino-3-(3-oxoprop-1-enyl)but-2-enedioic acid2-Butenedioic acid, 2-amino-3-(3-oxo-1-propen-1-yl)-
Database identifiers
- CAS
16597-58-3- PubChem CID
- 23
- DTXSID
DTXSID10274255
Properties
Computed structural properties
- XLogP
- -0.5
- Topological polar surface area
- 118 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 302
Physicochemical properties
- Boiling point
- 388.8 · 388.8±42.0 °C(Predicted)
- Density
- 1.527 · 1.527±0.06 g/cm3(Predicted)
- pka
- 3.12 · 3.12±0.44(Predicted)
Chemistry & industry
Upstream & downstream products
Downstream products
Additional notes
DefinitionChEBI: Cis,cis-2-amino-3-(3-oxoprop-1-enyl)but-2-enedioic acid is the cis,cis-isomer of 2-amino-3-(3-oxoprop-1-enyl)but-2-enedioic acid. It has a role as a mouse metabolite. It is a conjugate acid of a cis,cis-2-amino-3-(3-oxoprop-1-enyl)but-2-enedioate.
Related reactions
0 records
No reaction records under the current filter.
Linked notes
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