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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
Names and Synonyms:
N-Methylisatoic Anhydride
2H-3,1-Benzoxazine-2,4(1H)-dione, 1-methyl-
Isatoic anhydride, N-methyl-
1-Methyl-2H-3,1-benzoxazine-2,4(1H)-dione
N-Methylisatoic anhydride
N-Methylisatoic acid anhydride
NSC 76087
N-Methylisatioc anhydride
1-Methyl-4H-3,1-benzoxazine-2,4(1H)dione
1-Methyl-1H-benzo[d][1,3]oxazine-2,4-dione
1-Methyl-3,1-benzoxazine-2,4-dione
1-Methyl-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione
Identifiers:
SMILES:
Cn1c(=O)oc(=O)c2ccccc21
InChI:
InChI=1S/C9H7NO3/c1-10-7-5-3-2-4-6(7)8(11)13-9(10)12/h2-5H,1H3
Key Properties
Melting Point
177 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 177.16 g/mol | CAS Common Chemistry |
| 177.159 g/mol | RDKit | |
| 177.042593084 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 |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 52.21 Ų | RDKit |
| LogP | 0.4916999999999998 | RDKit |
| Molar Refractivity | 47.72500000000002 | RDKit |
