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Molecule
2-Amino-4,5-Dimethylfuran-3-Carbonitrile
CAS: 5117-88-4 · C7H8N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5117-88-4
- Molecular Formula
- C7H8N2O
- Molecular Mass
- 136.15 g/mol
Identifiers
CAS Registry Number
5117-88-4
SMILES
Cc1oc(N)c(C#N)c1C
InChI Key
ACHDPRAJHGRGDC-UHFFFAOYSA-N
InChI
InChI=1S/C7H8N2O/c1-4-5(2)10-7(9)6(4)3-8/h9H2,1-2H3
Names and Synonyms
- 2-Amino-4,5-Dimethylfuran-3-Carbonitrile Systematic Name
- 3-Furancarbonitrile, 2-amino-4,5-dimethyl- Synonym
- 3-Furonitrile, 2-amino-4,5-dimethyl- Synonym
- 2-Amino-4,5-dimethyl-3-furancarbonitrile Synonym
- 2-Amino-3-cyano-4,5-dimethylfuran Synonym
- NSC 153310 Synonym
- NSC 686264 Synonym
- 2-Amino-4,5-dimethyl-3-furonitrile Synonym
- 2-Amino-4,5-dimethylfuran-3-carbonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.15 g/mol | CAS Common Chemistry |
| 136.154 g/mol | RDKit | |
| 137.162 g/mol | chempirical lib | |
| 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 |
| 62.95 Ų | RDKit | |
| LogP | 1.35032 | RDKit |
| 1.3503 | RDKit | |
| Molar Refractivity | 37.309400000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| Exact Mass | 136.063662876 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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| 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.
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MW = 136.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8N2O.
