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Molecule
(Methylamino)Acetonitrile
CAS: 5616-32-0 · C3H6N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5616-32-0
- Molecular Formula
- C3H6N2
- Molecular Mass
- 70.10 g/mol
Identifiers
CAS Registry Number
5616-32-0
SMILES
CNCC#N
InChI Key
PVVRRUUMHFWFQV-UHFFFAOYSA-N
InChI
InChI=1S/C3H6N2/c1-5-3-2-4/h5H,3H2,1H3
Names and Synonyms
- (Methylamino)Acetonitrile Synonym
- Acetonitrile, 2-(methylamino)- Synonym
- Glycinonitrile, N-methyl- Synonym
- Acetonitrile, (methylamino)- Synonym
- 2-(Methylamino)acetonitrile Synonym
- (Methylamino)acetonitrile Synonym
- Sarcosinonitrile Synonym
- N-(Methylamino)acetonitrile Synonym
- Methyl(cyanomethyl)amine Synonym
- NSC 99320 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 70.10 g/mol | CAS Common Chemistry |
| 70.095 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.9171 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Canonical SMILES | N#CCNC | CAS Common Chemistry |
| InChI | InChI=1S/C3H6N2/c1-5-3-2-4/h5H,3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PVVRRUUMHFWFQV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (Methylamino)acetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 35.82 Ų | RDKit |
| LogP | -0.2706200000000001 | RDKit |
| -0.2706 | RDKit | |
| Molar Refractivity | 19.5397 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 70.053098192 g/mol | RDKit |
| Boiling Point | 95-100 °C @ 0.2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 70.10 g/mol; density = 0.920 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H6N2.
