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Molecule
1(2H)-Isoquinolinone
CAS: 491-30-5 · C9H7NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 491-30-5
- Molecular Formula
- C9H7NO
- Molecular Mass
- 145.16 g/mol
Identifiers
CAS Registry Number
491-30-5
SMILES
Oc1nccc2ccccc12
InChI Key
VDBNYAPERZTOOF-UHFFFAOYSA-N
InChI
InChI=1S/C9H7NO/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-6H,(H,10,11)
Names and Synonyms
- 1(2H)-Isoquinolinone Synonym
- 1-Oxo-1,2-dihydroisoquinoline Synonym
- 2(1H)-Isoquinolinone Synonym
- NSC 27273 Synonym
- 2H-Isoquinolin-1-one Synonym
- 1,2-Dihydroisoquinolin-1-one Synonym
- 1(2H)-Isoquinolinone Synonym
- Isocarbostyril Synonym
- 1(2H)-Isoquinolone Synonym
- 1-Isoquinolinol Synonym
- 1-Hydroxyisoquinoline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 145.16 g/mol | CAS Common Chemistry |
| 145.16099999999997 g/mol | RDKit | |
| 145.161 g/mol | RDKit | |
| Canonical SMILES | O=C1NC=CC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C9H7NO/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-6H,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=VDBNYAPERZTOOF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 212.5 °C | CAS Common Chemistry |
| Name | 1(2H)-Isoquinolinone | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 33.120000000000005 Ų | RDKit |
| 33.12 Ų | RDKit | |
| 32.59 Ų | chempirical lib | |
| LogP | 1.9404 | RDKit |
| Molar Refractivity | 43.407800000000016 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 145.052763844 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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 = 145.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H7NO.
