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Molecule
N-Methylisatoic Anhydride
CAS: 10328-92-4 · C9H7NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 10328-92-4
- Molecular Formula
- C9H7NO3
- Molecular Mass
- 177.16 g/mol
Identifiers
CAS Registry Number
10328-92-4
SMILES
Cn1c(=O)oc(=O)c2ccccc21
InChI Key
KJMRWDHBVCNLTQ-UHFFFAOYSA-N
InChI
InChI=1S/C9H7NO3/c1-10-7-5-3-2-4-6(7)8(11)13-9(10)12/h2-5H,1H3
Names and Synonyms
- N-Methylisatoic Anhydride Synonym
- 2H-3,1-Benzoxazine-2,4(1H)-dione, 1-methyl- Synonym
- Isatoic anhydride, N-methyl- Synonym
- 1-Methyl-2H-3,1-benzoxazine-2,4(1H)-dione Synonym
- N-Methylisatoic anhydride Synonym
- N-Methylisatoic acid anhydride Synonym
- NSC 76087 Synonym
- N-Methylisatioc anhydride Synonym
- 1-Methyl-4H-3,1-benzoxazine-2,4(1H)dione Synonym
- 1-Methyl-1H-benzo[d][1,3]oxazine-2,4-dione Synonym
- 1-Methyl-3,1-benzoxazine-2,4-dione Synonym
- 1-Methyl-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 177.16 g/mol | CAS Common Chemistry |
| 177.159 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(=O)N(C=2C=CC=CC12)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H7NO3/c1-10-7-5-3-2-4-6(7)8(11)13-9(10)12/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KJMRWDHBVCNLTQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 177 °C | CAS Common Chemistry |
| Name | N-Methylisatoic anhydride | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 52.21 Ų | RDKit |
| 55.37 Ų | chempirical lib | |
| LogP | 0.4916999999999998 | RDKit |
| 0.4917 | RDKit | |
| Molar Refractivity | 47.72500000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 177.042593084 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 |
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200 ppm
180
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20
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 = 177.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H7NO3.
