Back to Search
Molecule
Ibotenic Acid
CAS: 2552-55-8 · C5H6N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2552-55-8
- Molecular Formula
- C5H6N2O4
- Molecular Mass
- 158.11 g/mol
Identifiers
CAS Registry Number
2552-55-8
SMILES
NC(C(=O)O)c1cc(O)no1
InChI Key
IRJCBFDCFXCWGO-UHFFFAOYSA-N
InChI
InChI=1S/C5H6N2O4/c6-4(5(9)10)2-1-3(8)7-11-2/h1,4H,6H2,(H,7,8)(H,9,10)
Names and Synonyms
- Ibotenic Acid Synonym
- 5-Isoxazoleacetic acid, α-amino-2,3-dihydro-3-oxo- Synonym
- 4-Isoxazoline-5-acetic acid, α-amino-3-oxo- Synonym
- 5-Isoxazoleacetic acid, α-amino-3-hydroxy- Synonym
- α-Amino-2,3-dihydro-3-oxo-5-isoxazoleacetic acid Synonym
- Ibotenic acid Synonym
- DL-Ibotenic acid Synonym
- (RS)-Ibotenic acid Synonym
- (±)-Ibotenic acid Synonym
- NSC 204850 Synonym
- 2-Amino-2-(3-oxo-2,3-dihydro-1,2-oxazol-5-yl)acetic acid Synonym
- 2-Amino-2-(3-hydroxyisoxazol-5-yl)acetic acid Synonym
- 2-Amino-2-(3-hydroxy-1,2-oxazol-5-yl)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.11 g/mol | CAS Common Chemistry |
| 158.11299999999997 g/mol | RDKit | |
| 158.113 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ibotenic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(N)C=1ONC(=O)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H6N2O4/c6-4(5(9)10)2-1-3(8)7-11-2/h1,4H,6H2,(H,7,8)(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=IRJCBFDCFXCWGO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 151-152 °C (decomp) @ Solvent: Water | CAS Common Chemistry |
| Name | (±)-Ibotenic acid | CAS Common Chemistry |
| Ibotenic acid | CAS Common Chemistry | |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 109.58000000000001 Ų | RDKit |
| 109.58 Ų | RDKit | |
| 105.14 Ų | chempirical lib | |
| LogP | -0.5354000000000001 | RDKit |
| -0.5354 | RDKit | |
| Molar Refractivity | 32.732 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 158.032756672 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Convert
Quick conversion
MW = 158.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H6N2O4.
