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Molecule
3,4-Dihydroisoquinolin-1(2H)-One
CAS: 1196-38-9 · C9H9NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1196-38-9
- Molecular Formula
- C9H9NO
- Molecular Mass
- 147.18 g/mol
Identifiers
CAS Registry Number
1196-38-9
SMILES
OC1=NCCc2ccccc21
InChI Key
YWPMKTWUFVOFPL-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-4H,5-6H2,(H,10,11)
Names and Synonyms
- 3,4-Dihydroisoquinolin-1(2H)-One Systematic Name
- 1(2H)-Isoquinolinone, 3,4-dihydro- Synonym
- 3,4-Dihydro-1(2H)-isoquinolinone Synonym
- 3,4-Dihydro-1-isoquinolinone Synonym
- 3,4-Dihydroisocarbostyril Synonym
- 3,4-Dihydroisoquinolin-1(2H)-one Synonym
- 3,4-Dihydroisoquinol-1(2H)-one Synonym
- 3,4-Dihydro-2H-isoquinolin-1-one Synonym
- 3,4-Dihydroisoquinolinone Synonym
- 1,2,3,4-Tetrahydroisoquinolin-1-one Synonym
- Isocarbostyril, 3,4-dihydro- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 147.18 g/mol | CAS Common Chemistry |
| 147.177 g/mol | RDKit | |
| Canonical SMILES | O=C1NCCC=2C=CC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-4H,5-6H2,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=YWPMKTWUFVOFPL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 166 °C | CAS Common Chemistry |
| Name | 3,4-Dihydroisoquinolin-1(2H)-one | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.59 Ų | RDKit |
| LogP | 1.5473 | RDKit |
| Molar Refractivity | 44.178800000000024 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 147.068413908 g/mol | RDKit |
| Boiling Point | 138-143 °C @ 0.3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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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 = 147.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9NO.
