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Molecule
Idpn (Chemical)
CAS: 111-94-4 · C6H9N3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 111-94-4
- Molecular Formula
- C6H9N3
- Molecular Mass
- 123.16 g/mol
Identifiers
CAS Registry Number
111-94-4
SMILES
N#CCCNCCC#N
InChI Key
SBAJRGRUGUQKAF-UHFFFAOYSA-N
InChI
InChI=1S/C6H9N3/c7-3-1-5-9-6-2-4-8/h9H,1-2,5-6H2
Names and Synonyms
- Idpn (Chemical) Common Name
- Propanenitrile, 3,3′-iminobis- Synonym
- Propionitrile, 3,3′-iminodi- Synonym
- 3,3′-Iminobis[propanenitrile] Synonym
- BBCE Synonym
- N,N-Bis(2-cyanoethyl)amine Synonym
- Bis(β-cyanoethyl)amine Synonym
- Di(2-cyanoethyl)amine Synonym
- IDPN Synonym
- 3,3′-Iminodipropionitrile Synonym
- β,β′-Iminodipropionitrile Synonym
- Ethanamine, 2-cyano-N-(2-cyanoethyl)- Synonym
- Bis(2-cyanoethyl)amine Synonym
- 3,3′-Iminobis(propionitrile) Synonym
- Iminobis(propionitrile) Synonym
- NSC 7770 Synonym
- 3-(2-Cyanoethylamino)propanenitrile Synonym
- 3-(2-Cyano-ethylamino)propionitrile Synonym
- 3,3′-Iminodipropiononitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 123.16 g/mol | CAS Common Chemistry |
| 123.15899999999999 g/mol | RDKit | |
| 123.159 g/mol | RDKit | |
| Density | 1.02 g/cm³ | CAS Common Chemistry |
| 1.0165 g/cm3 @ 30 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/IDPN_(chemical) | CAS Common Chemistry |
| Canonical SMILES | N#CCCNCCC#N | CAS Common Chemistry |
| InChI | InChI=1S/C6H9N3/c7-3-1-5-9-6-2-4-8/h9H,1-2,5-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SBAJRGRUGUQKAF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -5.50 °C | CAS Common Chemistry |
| Name | 3,3′-Iminodipropionitrile | CAS Common Chemistry |
| IDPN (chemical) | CAS Common Chemistry | |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 59.61 Ų | RDKit |
| LogP | 0.40336 | RDKit |
| 0.4034 | RDKit | |
| 0.42 | chempirical lib | |
| Molar Refractivity | 33.329699999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 123.07964728799999 g/mol | RDKit |
| Boiling Point | 173 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 123.16 g/mol; density = 1.020 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H9N3.
