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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
Names and Synonyms:
Idpn (Chemical)
Propanenitrile, 3,3′-iminobis-
Propionitrile, 3,3′-iminodi-
3,3′-Iminobis[propanenitrile]
BBCE
N,N-Bis(2-cyanoethyl)amine
Bis(β-cyanoethyl)amine
Di(2-cyanoethyl)amine
IDPN
3,3′-Iminodipropionitrile
β,β′-Iminodipropionitrile
Ethanamine, 2-cyano-N-(2-cyanoethyl)-
Bis(2-cyanoethyl)amine
3,3′-Iminobis(propionitrile)
Iminobis(propionitrile)
NSC 7770
3-(2-Cyanoethylamino)propanenitrile
3-(2-Cyano-ethylamino)propionitrile
3,3′-Iminodipropiononitrile
Identifiers:
SMILES:
N#CCCNCCC#N
InChI:
InChI=1S/C6H9N3/c7-3-1-5-9-6-2-4-8/h9H,1-2,5-6H2
Key Properties
Boiling Point
173 °C @ Press: 10 Torr
CAS Common Chemistry
Melting Point
-5.50 °C
CAS Common Chemistry
Density
1.02 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 123.16 g/mol | CAS Common Chemistry |
| 123.15899999999999 g/mol | RDKit | |
| 123.07964728799999 g/mol | RDKit | |
| Density | 1.02 g/cm³ | CAS Common Chemistry |
| 1.0165 g/cm3 @ Temp: 30 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/IDPN_(chemical) | CAS Common Chemistry |
| Boiling Point | 173 °C @ Press: 10 Torr | 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 |
| Molar Refractivity | 33.329699999999995 | RDKit |
