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Molecule
6-Aminonicotinamide
CAS: 329-89-5 · C6H7N3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 329-89-5
- Molecular Formula
- C6H7N3O
- Molecular Mass
- 137.14 g/mol
Identifiers
CAS Registry Number
329-89-5
SMILES
N=C(O)c1ccc(=N)[nH]c1
InChI Key
ZLWYEPMDOUQDBW-UHFFFAOYSA-N
InChI
InChI=1S/C6H7N3O/c7-5-2-1-4(3-9-5)6(8)10/h1-3H,(H2,7,9)(H2,8,10)
Names and Synonyms
- 6-Aminonicotinamide Systematic Name
- 3-Pyridinecarboxamide, 6-amino- Synonym
- Nicotinamide, 6-amino- Synonym
- 6-Amino-3-pyridinecarboxamide Synonym
- 6-Aminonicotinamide Synonym
- 2-Amino-5-carbamoylpyridine Synonym
- SR 4388 Synonym
- NSC 21206 Synonym
- 5-Aminocarbonyl-2-Aminopyridine Synonym
- 6 AN Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 137.14 g/mol | CAS Common Chemistry |
| 137.142 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C1=CN=C(N)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H7N3O/c7-5-2-1-4(3-9-5)6(8)10/h1-3H,(H2,7,9)(H2,8,10) | CAS Common Chemistry |
| InChI Key | InChIKey=ZLWYEPMDOUQDBW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 200 °C | CAS Common Chemistry |
| Name | 6-Aminonicotinamide | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 83.72 Ų | RDKit |
| LogP | 0.37754000000000004 | RDKit |
| 0.3775 | RDKit | |
| Molar Refractivity | 36.10490000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 137.058911844 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 = 137.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H7N3O.
