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Molecule
N-[(6-Chloro-3-Pyridinyl)Methyl]-N′-Cyano-N-Methylethanimidamide
CAS: 160430-64-8 · C10H11ClN4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 160430-64-8
- Molecular Formula
- C10H11ClN4
- Molecular Mass
- 222.68 g/mol
Identifiers
CAS Registry Number
160430-64-8
SMILES
CC(=NC#N)N(C)Cc1ccc(Cl)nc1
InChI Key
WCXDHFDTOYPNIE-UHFFFAOYSA-N
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
Names and Synonyms
- N-[(6-Chloro-3-Pyridinyl)Methyl]-N′-Cyano-N-Methylethanimidamide Synonym
- Ethanimidamide, N-[(6-chloro-3-pyridinyl)methyl]-N′-cyano-N-methyl- Synonym
- N-[(6-Chloro-3-pyridinyl)methyl]-N′-cyano-N-methylethanimidamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 222.68 g/mol | CAS Common Chemistry |
| 222.67900000000003 g/mol | RDKit | |
| 222.679 g/mol | RDKit | |
| 222.676 g/mol | chempirical lib | |
| 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 |
| 2.0663 | RDKit | |
| Molar Refractivity | 59.43600000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 222.06722403199998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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.
External Resources
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MW = 222.68 g/mol. Edit any field — others recompute live.
