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Molecule
(2Z)-4-Oxo-4-[(Phenylmethyl)Amino]-2-Butenoic Acid
CAS: 15329-69-8 · C11H11NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 15329-69-8
- Molecular Formula
- C11H11NO3
- Molecular Mass
- 205.21 g/mol
Identifiers
CAS Registry Number
15329-69-8
SMILES
O=C(O)/C=CC(O)=NCc1ccccc1
InChI Key
BHWGQIYJCMMSNM-SREVYHEPSA-N
InChI
InChI=1S/C11H11NO3/c13-10(6-7-11(14)15)12-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13)(H,14,15)/b7-6-
Names and Synonyms
- (2Z)-4-Oxo-4-[(Phenylmethyl)Amino]-2-Butenoic Acid Synonym
- 2-Butenoic acid, 4-oxo-4-[(phenylmethyl)amino]-, (2Z)- Synonym
- Maleamic acid, N-benzyl- Synonym
- 2-Butenoic acid, 4-oxo-4-[(phenylmethyl)amino]-, (Z)- Synonym
- (2Z)-4-Oxo-4-[(phenylmethyl)amino]-2-butenoic acid Synonym
- N-Benzylmaleamic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 205.21 g/mol | CAS Common Chemistry |
| 205.21300000000002 g/mol | RDKit | |
| 205.213 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=CC(=O)NCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H11NO3/c13-10(6-7-11(14)15)12-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13)(H,14,15)/b7-6- | CAS Common Chemistry |
| InChI Key | InChIKey=BHWGQIYJCMMSNM-SREVYHEPSA-N | CAS Common Chemistry |
| Melting Point | 138 °C | CAS Common Chemistry |
| Name | (2Z)-4-Oxo-4-[(phenylmethyl)amino]-2-butenoic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.89 Ų | RDKit |
| LogP | 1.7839 | RDKit |
| Molar Refractivity | 56.98560000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0909 | RDKit |
| 0.09 | chempirical lib | |
| Exact Mass | 205.073893212 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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200 ppm
180
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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 = 205.21 g/mol. Edit any field — others recompute live.
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