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Molecule
2-(Methyleneamino)Acetonitrile
CAS: 109-82-0 · C3H4N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 109-82-0
- Molecular Formula
- C3H4N2
- Molecular Mass
- 68.08 g/mol
Identifiers
CAS Registry Number
109-82-0
SMILES
C=NCC#N
InChI Key
GFZMFCVDDFHSJK-UHFFFAOYSA-N
InChI
InChI=1S/C3H4N2/c1-5-3-2-4/h1,3H2
Names and Synonyms
- 2-(Methyleneamino)Acetonitrile Synonym
- Acetonitrile, 2-(methyleneamino)- Synonym
- Acetonitrile, (methyleneamino)- Synonym
- Glycinonitrile, N-methylene- Synonym
- 2-(Methyleneamino)acetonitrile Synonym
- N-methylene-glycinonitrile Synonym
- MAAN Synonym
- Methyleneaminoacetonitrile Synonym
- NSC 128385 Synonym
- NSC 3486 Synonym
- NSC 57883 Synonym
- 2-(Methylideneamino)acetonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 68.08 g/mol | CAS Common Chemistry |
| 68.07900000000001 g/mol | RDKit | |
| 68.079 g/mol | RDKit | |
| Canonical SMILES | N#CCN=C | CAS Common Chemistry |
| InChI | InChI=1S/C3H4N2/c1-5-3-2-4/h1,3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GFZMFCVDDFHSJK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 129 °C | CAS Common Chemistry |
| Name | 2-(Methyleneamino)acetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 36.15 Ų | RDKit |
| LogP | 0.21058 | RDKit |
| 0.2106 | RDKit | |
| Molar Refractivity | 20.028999999999993 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 68.037448128 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
160
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120
100
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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 = 68.08 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H4N2.
