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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 Weight:
68.07900000000001 g/mol
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
Identifiers:
SMILES:
C=NCC#N
InChI:
InChI=1S/C3H4N2/c1-5-3-2-4/h1,3H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 36.15 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.21058 | RDKit |
| molecular_mass | 68.08 g/mol | Legacy Database |
| cas-canonical-smile | N#CCN=C None | Legacy Database |
| cas-inchi | InChI=1S/C3H4N2/c1-5-3-2-4/h1,3H2 None | Legacy Database |
| cas-inchi-key | InChIKey=GFZMFCVDDFHSJK-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 129 °C None | Legacy Database |
| cas-name | 2-(Methyleneamino)acetonitrile None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 20.028999999999993 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 68.07900000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 68.037448128 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |