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Molecule
Dicyclanil
CAS: 112636-83-6 · C8H10N6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 112636-83-6
- Molecular Formula
- C8H10N6
- Molecular Mass
- 190.21 g/mol
Identifiers
CAS Registry Number
112636-83-6
SMILES
N#Cc1c(N)[nH]c(=NC2CC2)[nH]c1=N
InChI Key
PKTIFYGCWCQRSX-UHFFFAOYSA-N
InChI
InChI=1S/C8H10N6/c9-3-5-6(10)13-8(14-7(5)11)12-4-1-2-4/h4H,1-2H2,(H5,10,11,12,13,14)
Names and Synonyms
- Dicyclanil Synonym
- 5-Pyrimidinecarbonitrile, 4,6-diamino-2-(cyclopropylamino)- Synonym
- 4,6-Diamino-2-(cyclopropylamino)-5-pyrimidinecarbonitrile Synonym
- 2-(Cyclopropylamino)-4,6-diamino-5-cyanopyrimidine Synonym
- Dicyclanil Synonym
- CLiK Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.21 g/mol | CAS Common Chemistry |
| Canonical SMILES | N#CC=1C(=NC(=NC1N)NC2CC2)N | CAS Common Chemistry |
| InChI | InChI=1S/C8H10N6/c9-3-5-6(10)13-8(14-7(5)11)12-4-1-2-4/h4H,1-2H2,(H5,10,11,12,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=PKTIFYGCWCQRSX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Dicyclanil | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 117.6 Ų | RDKit |
| LogP | -0.6607500000000004 | RDKit |
| -0.6608 | RDKit | |
| Molar Refractivity | 48.71049999999999 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 190.09669431999998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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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40
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 = 190.21 g/mol. Edit any field — others recompute live.
