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Molecule
Indole-3-Acrylic Acid
CAS: 1204-06-4 · C11H9NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1204-06-4
- Molecular Formula
- C11H9NO2
- Molecular Mass
- 187.20 g/mol
Identifiers
CAS Registry Number
1204-06-4
SMILES
O=C(O)C=Cc1c[nH]c2ccccc12
InChI Key
PLVPPLCLBIEYEA-UHFFFAOYSA-N
InChI
InChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14)
Names and Synonyms
- Indole-3-Acrylic Acid Synonym
- 3-(1H-Indol-3-yl)acrylic acid Synonym
- 2-Propenoic acid, 3-(1H-indol-3-yl)- Synonym
- Indole-3-acrylic acid Synonym
- 3-(1H-Indol-3-yl)-2-propenoic acid Synonym
- 3-Indolylacrylic acid Synonym
- Indoleacrylic acid Synonym
- 3-β-Indoleacrylic acid Synonym
- 3-(3-Indolyl)acrylic acid Synonym
- NSC 137806 Synonym
- NSC 29428 Synonym
- NSC 612862 Synonym
- 3-(Indol-3-yl)prop-2-enoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 187.20 g/mol | CAS Common Chemistry |
| 187.198 g/mol | RDKit | |
| 188.206 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C=CC1=CNC=2C=CC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=PLVPPLCLBIEYEA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 195-196 °C | CAS Common Chemistry |
| Name | Indole-3-acrylic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 53.089999999999996 Ų | RDKit |
| 53.09 Ų | RDKit | |
| 49.3 Ų | chempirical lib | |
| LogP | 2.2657 | RDKit |
| Molar Refractivity | 54.96850000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 187.063328528 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| 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 = 187.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H9NO2.
