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Molecule
Urocanic Acid
CAS: 104-98-3 · C6H6N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 104-98-3
- Molecular Formula
- C6H6N2O2
- Molecular Mass
- 138.13 g/mol
Identifiers
CAS Registry Number
104-98-3
SMILES
O=C(O)C=Cc1cnc[nH]1
InChI Key
LOIYMIARKYCTBW-UHFFFAOYSA-N
InChI
InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)
Names and Synonyms
- Urocanic Acid Common Name
- 2-Propenoic acid, 3-(1H-imidazol-5-yl)- Synonym
- Imidazole-4-acrylic acid Synonym
- 2-Propenoic acid, 3-(1H-imidazol-4-yl)- Synonym
- 3-(1H-Imidazol-5-yl)-2-propenoic acid Synonym
- Urocanic acid Synonym
- Urocaninic acid Synonym
- 5-Imidazoleacrylic acid Synonym
- 3-(1H-Imidazol-4-yl)acrylic acid Synonym
- 3-(4-Imidazolyl)acrylic acid Synonym
- NSC 66357 Synonym
- 3-(1H-Imidazol-4-yl)-2-propenoic acid Synonym
- 4-Imidazolylacrylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 138.13 g/mol | CAS Common Chemistry |
| 138.126 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Urocanic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C=CC1=CN=CN1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=LOIYMIARKYCTBW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 225 °C | CAS Common Chemistry |
| Name | Urocanic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 65.97999999999999 Ų | RDKit |
| 65.98 Ų | RDKit | |
| 61.69 Ų | chempirical lib | |
| LogP | 0.5075 | RDKit |
| Molar Refractivity | 35.2575 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 138.042927432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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60
40
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 = 138.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6N2O2.
