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Molecule
3-Quinolinecarboxaldehyde
CAS: 13669-42-6 · C10H7NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 13669-42-6
- Molecular Formula
- C10H7NO
- Molecular Mass
- 157.17 g/mol
Identifiers
CAS Registry Number
13669-42-6
SMILES
O=Cc1cnc2ccccc2c1
InChI Key
RYGIHSLRMNXWCN-UHFFFAOYSA-N
InChI
InChI=1S/C10H7NO/c12-7-8-5-9-3-1-2-4-10(9)11-6-8/h1-7H
Names and Synonyms
- 3-Quinolinecarboxaldehyde Systematic Name
- 3-Quinolinecarboxaldehyde Synonym
- 3-Formylquinoline Synonym
- Quinoline-3-carbaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 157.17 g/mol | CAS Common Chemistry |
| 157.17199999999997 g/mol | RDKit | |
| 157.172 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CN=C2C=CC=CC2=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H7NO/c12-7-8-5-9-3-1-2-4-10(9)11-6-8/h1-7H | CAS Common Chemistry |
| InChI Key | InChIKey=RYGIHSLRMNXWCN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 120 °C @ Solvent: Benzene | CAS Common Chemistry |
| Name | 3-Quinolinecarboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 29.96 Ų | RDKit |
| 29.43 Ų | chempirical lib | |
| LogP | 2.0473 | RDKit |
| Molar Refractivity | 47.13050000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 157.052763844 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 |
|---|
200 ppm
180
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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 = 157.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H7NO.
