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2-Amino-4,5-Dimethylfuran-3-Carbonitrile
CAS: 5117-88-4 | C7H8N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5117-88-4
Molecular Formula:
C7H8N2O
Molecular Mass:
136.15 g/mol
Names and Synonyms:
2-Amino-4,5-Dimethylfuran-3-Carbonitrile
3-Furancarbonitrile, 2-amino-4,5-dimethyl-
3-Furonitrile, 2-amino-4,5-dimethyl-
2-Amino-4,5-dimethyl-3-furancarbonitrile
2-Amino-3-cyano-4,5-dimethylfuran
NSC 153310
NSC 686264
2-Amino-4,5-dimethyl-3-furonitrile
2-Amino-4,5-dimethylfuran-3-carbonitrile
Identifiers:
SMILES:
Cc1oc(N)c(C#N)c1C
InChI:
InChI=1S/C7H8N2O/c1-4-5(2)10-7(9)6(4)3-8/h9H2,1-2H3
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 | 136.15 g/mol | CAS Common Chemistry |
| 136.154 g/mol | RDKit | |
| 136.063662876 g/mol | RDKit | |
| Canonical SMILES | N#CC1=C(OC(=C1C)C)N | CAS Common Chemistry |
| InChI | InChI=1S/C7H8N2O/c1-4-5(2)10-7(9)6(4)3-8/h9H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ACHDPRAJHGRGDC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Amino-4,5-dimethylfuran-3-carbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 62.949999999999996 Ų | RDKit |
| LogP | 1.35032 | RDKit |
| Molar Refractivity | 37.309400000000004 | RDKit |
