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N-[(6-Chloro-3-Pyridinyl)Methyl]-N′-Cyano-N-Methylethanimidamide
CAS: 160430-64-8 | C10H11ClN4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
160430-64-8
Molecular Formula:
C10H11ClN4
Molecular Mass:
222.68 g/mol
Names and Synonyms:
N-[(6-Chloro-3-Pyridinyl)Methyl]-N′-Cyano-N-Methylethanimidamide
Ethanimidamide, N-[(6-chloro-3-pyridinyl)methyl]-N′-cyano-N-methyl-
N-[(6-Chloro-3-pyridinyl)methyl]-N′-cyano-N-methylethanimidamide
Identifiers:
SMILES:
CC(=NC#N)N(C)Cc1ccc(Cl)nc1
InChI:
InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 | 222.68 g/mol | CAS Common Chemistry |
| 222.67900000000003 g/mol | RDKit | |
| 222.06722403199998 g/mol | RDKit | |
| Canonical SMILES | N#CN=C(N(C)CC1=CN=C(Cl)C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WCXDHFDTOYPNIE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-[(6-Chloro-3-pyridinyl)methyl]-N′-cyano-N-methylethanimidamide | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.28 Ų | RDKit |
| LogP | 2.06628 | RDKit |
| Molar Refractivity | 59.43600000000002 | RDKit |
