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Iminodiacetonitrile
CAS: 628-87-5 | C4H5N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
628-87-5
Molecular Formula:
C4H5N3
Molecular Weight:
95.105 g/mol
Names and Synonyms:
Iminodiacetonitrile
Synonym
Acetonitrile, 2,2′-iminobis-
Synonym
Acetonitrile, iminodi-
Synonym
2,2′-Iminobis[acetonitrile]
Synonym
Iminodiacetonitrile
Synonym
1,1′-Imidodiacetonitrile
Synonym
Imidodiacetonitrile
Synonym
NSC 263496
Synonym
2,2′-Azanediyldiacetonitrile
Synonym
(Cyanomethyl-amino)-acetonitrile
Synonym
2-(Cyanomethylamino)acetonitrile
Synonym
2-[(Cyanomethyl)amino]acetonitrile
Synonym
Identifiers:
SMILES:
N#CCNCC#N
InChI:
InChI=1S/C4H5N3/c5-1-3-7-4-2-6/h7H,3-4H2
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 95.11 g/mol | Legacy Database |
| cas-canonical-smile | N#CCNCC#N None | Legacy Database |
| cas-inchi | InChI=1S/C4H5N3/c5-1-3-7-4-2-6/h7H,3-4H2 None | Legacy Database |
| cas-inchi-key | InChIKey=BSRDNMMLQYNQQD-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 77 °C @ Solvent: Diethyl ether, Benzene None | Legacy Database |
| cas-name | Iminodiacetonitrile None | Legacy Database |
| LogP | -0.37684000000000006 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 95.105 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 95.04834715999999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 59.61 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 24.095699999999997 | RDKit |