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Molecule
1-Naphthalenecarboxamide
CAS: 2243-81-4 · C11H9NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2243-81-4
- Molecular Formula
- C11H9NO
- Molecular Mass
- 171.20 g/mol
Identifiers
CAS Registry Number
2243-81-4
SMILES
N=C(O)c1cccc2ccccc12
InChI Key
RMHJJUOPOWPRBP-UHFFFAOYSA-N
InChI
InChI=1S/C11H9NO/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H2,12,13)
Names and Synonyms
- 1-Naphthalenecarboxamide Systematic Name
- 1-Naphthalenecarboxamide Synonym
- 1-Naphthamide Synonym
- Naphthylacetamide Synonym
- 1-Naphthalenecarboxylic acid amide Synonym
- 1-Naphthylamide Synonym
- NSC 38871 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)C1=CC=CC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C11H9NO/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H2,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=RMHJJUOPOWPRBP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 205.8 °C | CAS Common Chemistry |
| Name | 1-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 | 53.405500000000025 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
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
