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Molecule
3-Cyano-1H-Indole-5-Carboxylic Acid
CAS: 889942-87-4 · C10H6N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 889942-87-4
- Molecular Formula
- C10H6N2O2
- Molecular Mass
- 186.17 g/mol
Identifiers
CAS Registry Number
889942-87-4
SMILES
N#Cc1c[nH]c2ccc(C(=O)O)cc12
InChI Key
LISOQAPDNRYDND-UHFFFAOYSA-N
InChI
InChI=1S/C10H6N2O2/c11-4-7-5-12-9-2-1-6(10(13)14)3-8(7)9/h1-3,5,12H,(H,13,14)
Names and Synonyms
- 3-Cyano-1H-Indole-5-Carboxylic Acid Synonym
- 1H-Indole-5-carboxylic acid, 3-cyano- Synonym
- 3-Cyano-1H-indole-5-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.17 g/mol | CAS Common Chemistry |
| 186.16999999999996 g/mol | RDKit | |
| 187.178 g/mol | chempirical lib | |
| Canonical SMILES | N#CC1=CNC=2C=CC(=CC12)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C10H6N2O2/c11-4-7-5-12-9-2-1-6(10(13)14)3-8(7)9/h1-3,5,12H,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=LISOQAPDNRYDND-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Cyano-1H-indole-5-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 76.88 Ų | RDKit |
| LogP | 1.73778 | RDKit |
| 1.7378 | RDKit | |
| Molar Refractivity | 49.973000000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 186.042927432 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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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 = 186.17 g/mol. Edit any field — others recompute live.
