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Molecule
Nicotinonitrile
CAS: 100-54-9 · C6H4N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 100-54-9
- Molecular Formula
- C6H4N2
- Molecular Mass
- 104.11 g/mol
Identifiers
CAS Registry Number
100-54-9
SMILES
N#Cc1cccnc1
InChI Key
GZPHSAQLYPIAIN-UHFFFAOYSA-N
InChI
InChI=1S/C6H4N2/c7-4-6-2-1-3-8-5-6/h1-3,5H
Names and Synonyms
- Nicotinonitrile Common Name
- 3-Pyridinecarbonitrile Synonym
- Nicotinonitrile Synonym
- 3-Cyanopyridine Synonym
- Nicotinic acid nitrile Synonym
- 3-Pyridylcarbonitrile Synonym
- 3-Pyridinenitrile Synonym
- 3-Azabenzonitrile Synonym
- 3-Pyridyl cyanide Synonym
- β-Cyanopyridine Synonym
- NSC 17558 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 104.11 g/mol | CAS Common Chemistry |
| 104.11199999999998 g/mol | RDKit | |
| 104.112 g/mol | RDKit | |
| Density | 1.16 g/cm³ | CAS Common Chemistry |
| 1.1590 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Nicotinonitrile | CAS Common Chemistry |
| Boiling Point | 206.9 °C | CAS Common Chemistry |
| Canonical SMILES | N#CC=1C=NC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4N2/c7-4-6-2-1-3-8-5-6/h1-3,5H | CAS Common Chemistry |
| InChI Key | InChIKey=GZPHSAQLYPIAIN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 51 °C | CAS Common Chemistry |
| Name | 3-Cyanopyridine | CAS Common Chemistry |
| Nicotinonitrile | CAS Common Chemistry | |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 36.68 Ų | RDKit |
| LogP | 0.9532799999999999 | RDKit |
| 0.9533 | RDKit | |
| Molar Refractivity | 28.951999999999998 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 104.037448128 g/mol | RDKit |
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 |
|---|
200 ppm
180
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100
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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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Quick conversion
MW = 104.11 g/mol; density = 1.160 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H4N2.
