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Molecule
2H-1,4-Benzoxazin-3(4H)-One
CAS: 5466-88-6 · C8H7NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5466-88-6
- Molecular Formula
- C8H7NO2
- Molecular Mass
- 149.15 g/mol
Identifiers
CAS Registry Number
5466-88-6
SMILES
OC1=Nc2ccccc2OC1
InChI Key
QRCGFTXRXYMJOS-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NO2/c10-8-5-11-7-4-2-1-3-6(7)9-8/h1-4H,5H2,(H,9,10)
Names and Synonyms
- 2H-1,4-Benzoxazin-3(4H)-One Systematic Name
- 2H-1,4-Benzoxazin-3(4H)-one Synonym
- 2H-1,4-Benzoxazin-3-one Synonym
- 2,3-Dihydro-3-oxo-4H-1,4-benzoxazine Synonym
- 4H-Benzo[1,4]oxazin-3-one Synonym
- 3-Oxo-3,4-dihydro-2H-benzo[b][1,4]oxazine Synonym
- NSC 26354 Synonym
- 2H-Benzo[b][1,4]oxazin-3(4H)-one Synonym
- 3,4-Dihydro-1H-benzo[b][1,4]oxazine-3-one Synonym
- 4H-1,4-Benzoxazin-3-one Synonym
- 3,4-Dihydro-2H-1,4-benzoxazin-3-one Synonym
- 2H-1,4-Benzoxazin-3-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 149.15 g/mol | CAS Common Chemistry |
| 149.14899999999994 g/mol | RDKit | |
| 149.149 g/mol | RDKit | |
| Canonical SMILES | O=C1NC=2C=CC=CC2OC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7NO2/c10-8-5-11-7-4-2-1-3-6(7)9-8/h1-4H,5H2,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=QRCGFTXRXYMJOS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 172-173 °C | CAS Common Chemistry |
| Name | 2H-1,4-Benzoxazin-3(4H)-one | 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 | 1 | RDKit |
| Topological Polar Surface Area | 41.82000000000001 Ų | RDKit |
| 41.82 Ų | RDKit | |
| LogP | 1.667 | RDKit |
| Molar Refractivity | 41.660800000000016 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 149.047678464 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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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 = 149.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7NO2.
