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3-Amino-2-Butenenitrile
CAS: 1118-61-2 | C4H6N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1118-61-2
Molecular Formula:
C4H6N2
Molecular Weight:
82.10600000000001 g/mol
Names and Synonyms:
3-Amino-2-Butenenitrile
Common Name
NSC 102759
Synonym
3-Aminocrotonitrile
Synonym
3-Amino-3-methylacrylonitrile
Synonym
β-Aminocrotononitrile
Synonym
3-Aminocrotononitrile
Synonym
β-Aminocrotonitrile
Synonym
3-Amino-2-butenenitrile
Synonym
Crotononitrile, 3-amino-
Synonym
2-Butenenitrile, 3-amino-
Synonym
Identifiers:
SMILES:
CC(N)=CC#N
InChI:
InChI=1S/C4H6N2/c1-4(6)2-3-5/h2H,6H2,1H3
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 | 82.10600000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 82.053098192 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 49.81 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.37248000000000014 | RDKit |
| molecular_mass | 82.11 g/mol | Legacy Database |
| cas-canonical-smile | N#CC=C(N)C None | Legacy Database |
| cas-inchi | InChI=1S/C4H6N2/c1-4(6)2-3-5/h2H,6H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=DELJOESCKJGFML-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3-Amino-2-butenenitrile None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 23.557399999999998 | RDKit |