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Molecule
1-Nitropyrene
CAS: 5522-43-0 · C16H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5522-43-0
- Molecular Formula
- C16H9NO2
- Molecular Mass
- 247.25 g/mol
Identifiers
CAS Registry Number
5522-43-0
SMILES
O=[N+]([O-])c1ccc2ccc3cccc4ccc1c2c34
InChI Key
ALRLPDGCPYIVHP-UHFFFAOYSA-N
InChI
InChI=1S/C16H9NO2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H
Names and Synonyms
- 1-Nitropyrene Systematic Name
- Pyrene, 1-nitro- Synonym
- 1-Nitropyrene Synonym
- 3-Nitropyrene Synonym
- NSC 81340 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 247.25 g/mol | CAS Common Chemistry |
| 247.253 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1-Nitropyrene | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC=C2C=CC3=CC=CC=4C=CC1=C2C34 | CAS Common Chemistry |
| InChI | InChI=1S/C16H9NO2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H | CAS Common Chemistry |
| InChI Key | InChIKey=ALRLPDGCPYIVHP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 155 °C | CAS Common Chemistry |
| Name | 1-Nitropyrene | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 43.14 Ų | RDKit |
| LogP | 4.492200000000002 | RDKit |
| 4.4922 | RDKit | |
| Molar Refractivity | 76.80040000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 247.063328528 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 247.25 g/mol. Edit any field — others recompute live.
