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Molecule
Iminodiacetonitrile
CAS: 628-87-5 · C4H5N3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 628-87-5
- Molecular Formula
- C4H5N3
- Molecular Mass
- 95.11 g/mol
Identifiers
CAS Registry Number
628-87-5
SMILES
N#CCNCC#N
InChI Key
BSRDNMMLQYNQQD-UHFFFAOYSA-N
InChI
InChI=1S/C4H5N3/c5-1-3-7-4-2-6/h7H,3-4H2
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
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 95.11 g/mol | CAS Common Chemistry |
| 95.105 g/mol | RDKit | |
| Canonical SMILES | N#CCNCC#N | CAS Common Chemistry |
| InChI | InChI=1S/C4H5N3/c5-1-3-7-4-2-6/h7H,3-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=BSRDNMMLQYNQQD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 77 °C @ Solvent: Diethyl ether, Benzene | CAS Common Chemistry |
| Name | Iminodiacetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 59.61 Ų | RDKit |
| LogP | -0.37684000000000006 | RDKit |
| -0.3768 | RDKit | |
| -0.36 | chempirical lib | |
| Molar Refractivity | 24.095699999999997 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 95.04834715999999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 95.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H5N3.
