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Molecule
3-Amino-2-Butenenitrile
CAS: 1118-61-2 · C4H6N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1118-61-2
- Molecular Formula
- C4H6N2
- Molecular Mass
- 82.11 g/mol
Identifiers
CAS Registry Number
1118-61-2
SMILES
CC(N)=CC#N
InChI Key
DELJOESCKJGFML-UHFFFAOYSA-N
InChI
InChI=1S/C4H6N2/c1-4(6)2-3-5/h2H,6H2,1H3
Names and Synonyms
- 3-Amino-2-Butenenitrile Systematic Name
- 2-Butenenitrile, 3-amino- Synonym
- Crotononitrile, 3-amino- Synonym
- 3-Amino-2-butenenitrile Synonym
- β-Aminocrotonitrile Synonym
- 3-Aminocrotononitrile Synonym
- β-Aminocrotononitrile Synonym
- 3-Amino-3-methylacrylonitrile Synonym
- 3-Aminocrotonitrile Synonym
- NSC 102759 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 82.11 g/mol | CAS Common Chemistry |
| 82.10600000000001 g/mol | RDKit | |
| 82.106 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 |
| 0.3725 | RDKit | |
| Molar Refractivity | 23.557399999999998 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 82.053098192 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 82.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H6N2.
