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Molecule
[(Dimethylamino)Methylene]Propanedinitrile
CAS: 16849-88-0 · C6H7N3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16849-88-0
- Molecular Formula
- C6H7N3
- Molecular Mass
- 121.14 g/mol
Identifiers
CAS Registry Number
16849-88-0
SMILES
CN(C)C=C(C#N)C#N
InChI Key
LBUDLOYYNHQKQI-UHFFFAOYSA-N
InChI
InChI=1S/C6H7N3/c1-9(2)5-6(3-7)4-8/h5H,1-2H3
Names and Synonyms
- [(Dimethylamino)Methylene]Propanedinitrile Common Name
- Propanedinitrile, 2-[(dimethylamino)methylene]- Synonym
- Malononitrile, [(dimethylamino)methylene]- Synonym
- Propanedinitrile, [(dimethylamino)methylene]- Synonym
- 2-[(Dimethylamino)methylene]propanedinitrile Synonym
- [(Dimethylamino)methylene]malononitrile Synonym
- [(Dimethylamino)methylene]propanedinitrile Synonym
- NSC 168421 Synonym
- 2-[(Dimethylamino)methylidene]propanedinitrile Synonym
- 2-(Dimethylaminomethylidene)propanedinitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 121.14 g/mol | CAS Common Chemistry |
| 121.143 g/mol | RDKit | |
| Canonical SMILES | N#CC(C#N)=CN(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H7N3/c1-9(2)5-6(3-7)4-8/h5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LBUDLOYYNHQKQI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 82-83 °C | CAS Common Chemistry |
| Name | [(Dimethylamino)methylene]propanedinitrile | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 50.82 Ų | RDKit |
| LogP | 0.47905999999999993 | RDKit |
| 0.4791 | RDKit | |
| Molar Refractivity | 32.995999999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 121.06399722399999 g/mol | RDKit |
| Boiling Point | 155-160 °C @ 0.3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 121.14 g/mol. Edit any field — others recompute live.
