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Molecule
Naphthalic anhydride, 3-nitro-
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
Identifiers
CAS Registry Number
3027-38-1
SMILES
O=C1OC(=O)c2cc([N+](=O)[O-])cc3cccc1c23
InChI Key
FLFLZYYDLIKGJQ-UHFFFAOYSA-N
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
Names and Synonyms
- Naphthalic anhydride, 3-nitro- Synonym
- 5-Nitro-1H,3H-naphtho[1,8-cd]pyran-1,3-dione Synonym
- 3-Nitro-1,8-naphthalic anhydride Synonym
- 5-Nitro-1H,3H-Naphtho[1,8-Cd]Pyran-1,3-Dione Synonym
- 1H,3H-Naphtho[1,8-cd]pyran-1,3-dione, 5-nitro- Synonym
- 3-Nitro-1,8-naphthalenedicarboxylic anhydride Synonym
- 3-Nitro-1,8-naphthalic acid anhydride Synonym
- 3-Nitronaphthalic anhydride Synonym
- YY 187 Synonym
- NSC 32326 Synonym
- 5-Nitro-1H,3H-benzo[de]isochromene-1,3-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 243.17 g/mol | CAS Common Chemistry |
| 243.17399999999998 g/mol | RDKit | |
| 243.174 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 |
| 81.67 Ų | chempirical lib | |
| LogP | 2.0586 | RDKit |
| Molar Refractivity | 60.34840000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 243.01677225999998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| 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 = 243.17 g/mol. Edit any field — others recompute live.
