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Idpn (Chemical)
CAS: 111-94-4 | C6H9N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
111-94-4
Molecular Formula:
C6H9N3
Molecular Weight:
123.15899999999999 g/mol
Names and Synonyms:
Idpn (Chemical)
3,3′-Iminodipropiononitrile
3-(2-Cyano-ethylamino)propionitrile
3-(2-Cyanoethylamino)propanenitrile
NSC 7770
Iminobis(propionitrile)
3,3′-Iminobis(propionitrile)
Bis(2-cyanoethyl)amine
Ethanamine, 2-cyano-N-(2-cyanoethyl)-
β,β′-Iminodipropionitrile
3,3′-Iminodipropionitrile
IDPN
Di(2-cyanoethyl)amine
Bis(β-cyanoethyl)amine
N,N-Bis(2-cyanoethyl)amine
BBCE
3,3′-Iminobis[propanenitrile]
Propionitrile, 3,3′-iminodi-
Propanenitrile, 3,3′-iminobis-
Identifiers:
SMILES:
N#CCCNCCC#N
InChI:
InChI=1S/C6H9N3/c7-3-1-5-9-6-2-4-8/h9H,1-2,5-6H2
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 123.15899999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 123.07964728799999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 59.61 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.40336 | RDKit |
| molecular_mass | 123.16 g/mol | Legacy Database |
| density | 1.02 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/IDPN_(chemical) None | Legacy Database |
| cas-boiling-point | 173 °C @ Press: 10 Torr None | Legacy Database |
| cas-canonical-smile | N#CCCNCCC#N None | Legacy Database |
| cas-density | 1.0165 g/cm3 @ Temp: 30 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H9N3/c7-3-1-5-9-6-2-4-8/h9H,1-2,5-6H2 None | Legacy Database |
| cas-inchi-key | InChIKey=SBAJRGRUGUQKAF-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -5.50 °C None | Legacy Database |
| cas-name | 3,3′-Iminodipropionitrile None | Legacy Database |
| wikipedia-name | IDPN (chemical) None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.329699999999995 | RDKit |
