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Molecule
2-Amino-5-Cyanopyridine
CAS: 4214-73-7 · C6H5N3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4214-73-7
- Molecular Formula
- C6H5N3
- Molecular Mass
- 119.13 g/mol
Identifiers
CAS Registry Number
4214-73-7
SMILES
N#Cc1ccc(=N)[nH]c1
InChI Key
KDVBYUUGYXUXNL-UHFFFAOYSA-N
InChI
InChI=1S/C6H5N3/c7-3-5-1-2-6(8)9-4-5/h1-2,4H,(H2,8,9)
Names and Synonyms
- 2-Amino-5-Cyanopyridine Systematic Name
- 3-Pyridinecarbonitrile, 6-amino- Synonym
- Nicotinonitrile, 6-amino- Synonym
- 6-Amino-3-pyridinecarbonitrile Synonym
- 6-Aminonicotinonitrile Synonym
- 2-Amino-5-cyanopyridine Synonym
- 2-Amino-5-pyridinecarbonitrile Synonym
- 6-Aminopyridine-3-carbonitrile Synonym
- 5-Cyano-2-aminopyridine Synonym
- 5-Cyanopyridin-2-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 119.13 g/mol | CAS Common Chemistry |
| 119.12699999999998 g/mol | RDKit | |
| 119.127 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CN=C(N)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5N3/c7-3-5-1-2-6(8)9-4-5/h1-2,4H,(H2,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=KDVBYUUGYXUXNL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 163-164 °C | CAS Common Chemistry |
| Name | 2-Amino-5-cyanopyridine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.43 Ų | RDKit |
| LogP | 0.36585 | RDKit |
| 0.3659 | RDKit | |
| Molar Refractivity | 31.362400000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 119.04834715999999 g/mol | RDKit |
| Boiling Point | 240-250 °C @ 15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 119.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5N3.
