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5-Nitro-1H,3H-Naphtho[1,8-Cd]Pyran-1,3-Dione
CAS: 3027-38-1 | C12H5NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3027-38-1
Molecular Formula:
C12H5NO5
Molecular Mass:
243.17 g/mol
Names and Synonyms:
5-Nitro-1H,3H-Naphtho[1,8-Cd]Pyran-1,3-Dione
1H,3H-Naphtho[1,8-cd]pyran-1,3-dione, 5-nitro-
Naphthalic anhydride, 3-nitro-
5-Nitro-1H,3H-naphtho[1,8-cd]pyran-1,3-dione
3-Nitro-1,8-naphthalic anhydride
3-Nitro-1,8-naphthalenedicarboxylic anhydride
3-Nitro-1,8-naphthalic acid anhydride
3-Nitronaphthalic anhydride
YY 187
NSC 32326
5-Nitro-1H,3H-benzo[de]isochromene-1,3-dione
Identifiers:
SMILES:
O=C1OC(=O)c2cc([N+](=O)[O-])cc3cccc1c23
InChI:
InChI=1S/C12H5NO5/c14-11-8-3-1-2-6-4-7(13(16)17)5-9(10(6)8)12(15)18-11/h1-5H
Key Properties
Melting Point
247-248 °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 |
|---|
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 | 243.17 g/mol | CAS Common Chemistry |
| 243.17399999999998 g/mol | RDKit | |
| 243.01677225999998 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(=O)C2=CC(=CC3=CC=CC1=C32)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C12H5NO5/c14-11-8-3-1-2-6-4-7(13(16)17)5-9(10(6)8)12(15)18-11/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=FLFLZYYDLIKGJQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 247-248 °C | CAS Common Chemistry |
| Name | 5-Nitro-1H,3H-naphtho[1,8-cd]pyran-1,3-dione | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 86.51 Ų | RDKit |
| LogP | 2.0586 | RDKit |
| Molar Refractivity | 60.34840000000001 | RDKit |
