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Molecule
2-Naphthalenecarboxamide
CAS: 2243-82-5 · C11H9NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2243-82-5
- Molecular Formula
- C11H9NO
- Molecular Mass
- 171.20 g/mol
Identifiers
CAS Registry Number
2243-82-5
SMILES
N=C(O)c1ccc2ccccc2c1
InChI Key
JVXXKQIRGQDWOJ-UHFFFAOYSA-N
InChI
InChI=1S/C11H9NO/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H2,12,13)
Names and Synonyms
- 2-Naphthalenecarboxamide Systematic Name
- 2-Naphthalenecarboxamide Synonym
- 2-Naphthamide Synonym
- NSC 171209 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 171.20 g/mol | CAS Common Chemistry |
| 171.19899999999998 g/mol | RDKit | |
| 171.199 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C=1C=CC=2C=CC=CC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H9NO/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H2,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=JVXXKQIRGQDWOJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 191-192 °C | CAS Common Chemistry |
| Name | 2-Naphthalenecarboxamide | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 44.08 Ų | RDKit |
| LogP | 2.7231700000000005 | RDKit |
| 2.7232 | RDKit | |
| Molar Refractivity | 53.40550000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 171.068413908 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 171.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H9NO.
