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Molecule
Pimelonitrile
CAS: 646-20-8 · C7H10N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 646-20-8
- Molecular Formula
- C7H10N2
- Molecular Mass
- 122.17 g/mol
Identifiers
CAS Registry Number
646-20-8
SMILES
N#CCCCCCC#N
InChI Key
LLEVMYXEJUDBTA-UHFFFAOYSA-N
InChI
InChI=1S/C7H10N2/c8-6-4-2-1-3-5-7-9/h1-5H2
Names and Synonyms
- Pimelonitrile Synonym
- Heptanedinitrile Synonym
- Pimelonitrile Synonym
- Pimelic acid dinitrile Synonym
- 1,5-Dicyanopentane Synonym
- NSC 5392 Synonym
- 1,7-Heptanedinitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 122.17 g/mol | CAS Common Chemistry |
| 122.171 g/mol | RDKit | |
| Density | 0.95 g/cm³ | CAS Common Chemistry |
| 0.95070 g/cm3 @ 15 °C | CAS Common Chemistry | |
| Boiling Point | 155 °C | CAS Common Chemistry |
| Canonical SMILES | N#CCCCCCC#N | CAS Common Chemistry |
| InChI | InChI=1S/C7H10N2/c8-6-4-2-1-3-5-7-9/h1-5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LLEVMYXEJUDBTA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -31.4 °C | CAS Common Chemistry |
| Name | Pimelonitrile | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 47.58 Ų | RDKit |
| LogP | 1.98406 | RDKit |
| 1.9841 | RDKit | |
| Molar Refractivity | 34.31099999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 122.08439831999999 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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Quick conversion
MW = 122.17 g/mol; density = 0.950 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H10N2.
