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Molecule
N-Phenylmaleamic Acid
CAS: 555-59-9 · C10H9NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 555-59-9
- Molecular Formula
- C10H9NO3
- Molecular Mass
- 191.19 g/mol
Identifiers
CAS Registry Number
555-59-9
SMILES
O=C(O)/C=CC(O)=Nc1ccccc1
InChI Key
WHZLCOICKHIPRL-SREVYHEPSA-N
InChI
InChI=1S/C10H9NO3/c12-9(6-7-10(13)14)11-8-4-2-1-3-5-8/h1-7H,(H,11,12)(H,13,14)/b7-6-
Names and Synonyms
- N-Phenylmaleamic Acid Common Name
- 2-Butenoic acid, 4-oxo-4-(phenylamino)-, (2Z)- Synonym
- Maleanilic acid Synonym
- 2-Butenoic acid, 4-oxo-4-(phenylamino)-, (Z)- Synonym
- (2Z)-4-Oxo-4-(phenylamino)-2-butenoic acid Synonym
- N-Phenylmaleamic acid Synonym
- Maleic acid monoanilide Synonym
- Maleanilinic acid Synonym
- N-Phenylmaleinamic acid Synonym
- Maleic acid monophenyl amide Synonym
- (Z)-4-Oxo-4-(phenylamino)-2-butenoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 191.19 g/mol | CAS Common Chemistry |
| 191.18600000000004 g/mol | RDKit | |
| 191.186 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=CC(=O)NC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H9NO3/c12-9(6-7-10(13)14)11-8-4-2-1-3-5-8/h1-7H,(H,11,12)(H,13,14)/b7-6- | CAS Common Chemistry |
| InChI Key | InChIKey=WHZLCOICKHIPRL-SREVYHEPSA-N | CAS Common Chemistry |
| Melting Point | 192 °C (decomp) | CAS Common Chemistry |
| Name | N-Phenylmaleamic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.89 Ų | RDKit |
| LogP | 1.9154 | RDKit |
| Molar Refractivity | 52.941600000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 191.058243148 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 191.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H9NO3.
