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Molecule
6-Nitrocoumarin
CAS: 2725-81-7 · C9H5NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2725-81-7
- Molecular Formula
- C9H5NO4
- Molecular Mass
- 191.14 g/mol
Identifiers
CAS Registry Number
2725-81-7
SMILES
O=c1ccc2cc([N+](=O)[O-])ccc2o1
InChI Key
RMERXEXZXIVNBF-UHFFFAOYSA-N
InChI
InChI=1S/C9H5NO4/c11-9-4-1-6-5-7(10(12)13)2-3-8(6)14-9/h1-5H
Names and Synonyms
- 6-Nitrocoumarin Systematic Name
- 2H-1-Benzopyran-2-one, 6-nitro- Synonym
- Coumarin, 6-nitro- Synonym
- 6-Nitro-2H-1-benzopyran-2-one Synonym
- 6-Nitrocoumarin Synonym
- NSC 46626 Synonym
- 6-Nitro-2H-chromen-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 191.14 g/mol | CAS Common Chemistry |
| 191.142 g/mol | RDKit | |
| Canonical SMILES | O=C1OC=2C=CC(=CC2C=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C9H5NO4/c11-9-4-1-6-5-7(10(12)13)2-3-8(6)14-9/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=RMERXEXZXIVNBF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 173 °C | CAS Common Chemistry |
| Name | 6-Nitrocoumarin | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 73.35 Ų | RDKit |
| LogP | 1.7011999999999998 | RDKit |
| 1.7012 | RDKit | |
| Molar Refractivity | 49.13840000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 191.02185764 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
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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 = 191.14 g/mol. Edit any field — others recompute live.
