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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 Mass:
82.11 g/mol
Names and Synonyms:
3-Amino-2-Butenenitrile
2-Butenenitrile, 3-amino-
Crotononitrile, 3-amino-
3-Amino-2-butenenitrile
β-Aminocrotonitrile
3-Aminocrotononitrile
β-Aminocrotononitrile
3-Amino-3-methylacrylonitrile
3-Aminocrotonitrile
NSC 102759
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 82.11 g/mol | CAS Common Chemistry |
| 82.10600000000001 g/mol | RDKit | |
| 82.053098192 g/mol | RDKit | |
| Canonical SMILES | N#CC=C(N)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H6N2/c1-4(6)2-3-5/h2H,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DELJOESCKJGFML-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Amino-2-butenenitrile | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 49.81 Ų | RDKit |
| LogP | 0.37248000000000014 | RDKit |
| Molar Refractivity | 23.557399999999998 | RDKit |
