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Molecule
Naphthalamic Acid
CAS: 5811-88-1 · C12H9NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5811-88-1
- Molecular Formula
- C12H9NO3
- Molecular Mass
- 215.21 g/mol
Identifiers
CAS Registry Number
5811-88-1
SMILES
N=C(O)c1cccc2cccc(C(=O)O)c12
InChI Key
GRVIMBYDMARKEZ-UHFFFAOYSA-N
InChI
InChI=1S/C12H9NO3/c13-11(14)8-5-1-3-7-4-2-6-9(10(7)8)12(15)16/h1-6H,(H2,13,14)(H,15,16)
Names and Synonyms
- Naphthalamic Acid Common Name
- 1-Naphthalenecarboxylic acid, 8-(aminocarbonyl)- Synonym
- Naphthalamic acid Synonym
- 8-(Aminocarbonyl)-1-naphthalenecarboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 215.21 g/mol | CAS Common Chemistry |
| 215.20799999999997 g/mol | RDKit | |
| 215.208 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=CC=C2C=CC=C(C(=O)N)C21 | CAS Common Chemistry |
| InChI | InChI=1S/C12H9NO3/c13-11(14)8-5-1-3-7-4-2-6-9(10(7)8)12(15)16/h1-6H,(H2,13,14)(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=GRVIMBYDMARKEZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 245 °C | CAS Common Chemistry |
| Name | Naphthalamic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 81.38 Ų | RDKit |
| LogP | 2.4213700000000005 | RDKit |
| 2.4214 | RDKit | |
| Molar Refractivity | 60.36480000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 215.058243148 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
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 = 215.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H9NO3.
