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Aminocyclopyrachlor
CAS: 858956-08-8 | C8H8ClN3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
858956-08-8
Molecular Formula:
C8H8ClN3O2
Molecular Mass:
213.62 g/mol
Names and Synonyms:
Aminocyclopyrachlor
4-Pyrimidinecarboxylic acid, 6-amino-5-chloro-2-cyclopropyl-
6-Amino-5-chloro-2-cyclopropyl-4-pyrimidinecarboxylic acid
Aminocyclopyrachlor
DPX-MAT 28
Identifiers:
SMILES:
N=c1[nH]c(C2CC2)nc(C(=O)O)c1Cl
InChI:
InChI=1S/C8H8ClN3O2/c9-4-5(8(13)14)11-7(3-1-2-3)12-6(4)10/h3H,1-2H2,(H,13,14)(H2,10,11,12)
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 | 213.62 g/mol | CAS Common Chemistry |
| 213.624 g/mol | RDKit | |
| 213.030504176 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Aminocyclopyrachlor | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1=NC(=NC(N)=C1Cl)C2CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C8H8ClN3O2/c9-4-5(8(13)14)11-7(3-1-2-3)12-6(4)10/h3H,1-2H2,(H,13,14)(H2,10,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=KWAIHLIXESXTJL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Aminocyclopyrachlor | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 89.83 Ų | RDKit |
| LogP | 1.11817 | RDKit |
| Molar Refractivity | 48.386700000000005 | RDKit |
