(2E)-4-[(3,4-Dimethylphenyl)amino]-4-oxobut-2-enoic acid
Basic information
- CAS
85843-38-5- Standard SMILES
Cc1ccc(NC(=O)/C=C/C(=O)O)cc1C- InChIKey
BKCZXPVWUVICKC-WAYWQWQTSA-N- Molecular formula
- C12H13NO3
- Average molar mass
- 219.24 g/mol
- Monoisotopic mass
- 219.08954328
Names & identifiers
- Preferred name
- (2E)-4-[(3,4-Dimethylphenyl)amino]-4-oxobut-2-enoic acid
- IUPAC
- (E)-4-(3,4-dimethylanilino)-4-oxobut-2-enoic acid
- English name
- N-(3,4-Dimethylphenyl)maleamic acid
- Molecular formula
- C12H13NO3
- Molecular weight
- 219.24
Names & synonyms
(2E)-4-[(3,4-Dimethylphenyl)amino]-4-oxobut-2-enoic acidCHEMBL1084932198220-55-285843-38-52-Butenoic acid, 4-[(3,4-dimethylphenyl)amino]-4-oxo-N-(3,4-DIMETHYLPHENYL)MALEAMIC ACID2-butenoic acid, 4-[(3,4-dimethylphenyl)amino]-4-oxo-, (2E)-4-[(3,4-dimethylphenyl)amino]-4-oxobut-2-enoic acidNSC125233(E)-4-(3,4-dimethylanilino)-4-oxobut-2-enoic acidCCG-344BKCZXPVWUVICKC-AATRIKPKSA-N
Show more names
2-Butenoic acid, 4-[(3,4-dimethylphenyl)amino]-4-oxo-, (2Z)-
ALBB-020033BDBM50313451MFCD00239246AKOS000266540NSC-125233ST45043906H32911(E)-4-(3,4-dimethylphenylamino)-4-oxobut-2-enoic acid
Database identifiers
- CAS
85843-38-5- PubChem CID
- 696790
- ChEMBL
CHEMBL1084932
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 66.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 299
Physicochemical properties
- Melting point
- 173 °C · 173 °C
- Boiling point
- 454.7 · 454.7±45.0 °C(Predicted)
- Density
- 1.243 · 1.243±0.06 g/cm3(Predicted)
- pka
- 2.81 · 2.81±0.25(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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