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Molecule
2-Methyl-4H-3,1-Benzoxazin-4-One
CAS: 525-76-8 · C9H7NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 525-76-8
- Molecular Formula
- C9H7NO2
- Molecular Mass
- 161.16 g/mol
Identifiers
CAS Registry Number
525-76-8
SMILES
Cc1nc2ccccc2c(=O)o1
InChI Key
WMQSKECCMQRJRX-UHFFFAOYSA-N
InChI
InChI=1S/C9H7NO2/c1-6-10-8-5-3-2-4-7(8)9(11)12-6/h2-5H,1H3
Names and Synonyms
- 2-Methyl-4H-3,1-Benzoxazin-4-One Synonym
- 4H-3,1-Benzoxazin-4-one, 2-methyl- Synonym
- 2-Methyl-4H-3,1-benzoxazin-4-one Synonym
- 2-Methyl-3,1-benzoxazin-4-one Synonym
- 2-Methyl-3,1-benzoxaza-4-one Synonym
- Acetanthranil Synonym
- Acetylanthranyl Synonym
- 2-Methyl-4-oxo-4H-3,1-benzoxazine Synonym
- Acetylanthranil Synonym
- 2-Methyl-3,1-benzoxazine-4-one Synonym
- 2-Methyl-4-oxo-3,1-benzoxazine Synonym
- NSC 10119 Synonym
- NSC 521353 Synonym
- 2-Methylbenzo[1,3]oxazin-4-one Synonym
- 2-Methyl-4H-benzo[d][1,3]oxazin-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 161.16 g/mol | CAS Common Chemistry |
| 161.15999999999994 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(=NC=2C=CC=CC12)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H7NO2/c1-6-10-8-5-3-2-4-7(8)9(11)12-6/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WMQSKECCMQRJRX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 77-80 °C | CAS Common Chemistry |
| Name | 2-Methyl-4H-3,1-benzoxazin-4-one | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 43.1 Ų | RDKit |
| LogP | 1.49642 | RDKit |
| 1.4964 | RDKit | |
| Molar Refractivity | 45.01600000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 161.047678464 g/mol | RDKit |
| Boiling Point | 144-145 °C @ 12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 161.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H7NO2.
