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Molecule
1-[(6-Chloro-3-Pyridinyl)Methyl]-4,5-Dihydro-N-Nitro-1H-Imidazol-2-Amine
CAS: 105827-78-9 · C9H10ClN5O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 105827-78-9
- Molecular Formula
- C9H10ClN5O2
- Molecular Mass
- 255.67 g/mol
Identifiers
CAS Registry Number
105827-78-9
SMILES
O=[N+]([O-])NC1=NCCN1Cc1ccc(Cl)nc1
InChI Key
YWTYJOPNNQFBPC-UHFFFAOYSA-N
InChI
InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)
Names and Synonyms
- 1-[(6-Chloro-3-Pyridinyl)Methyl]-4,5-Dihydro-N-Nitro-1H-Imidazol-2-Amine Synonym
- 1H-Imidazol-2-amine, 1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydro-N-nitro- Synonym
- 1-[(6-Chloro-3-pyridinyl)methyl]-4,5-dihydro-N-nitro-1H-imidazol-2-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 255.67 g/mol | CAS Common Chemistry |
| 255.66500000000002 g/mol | RDKit | |
| 255.665 g/mol | RDKit | |
| 255.662 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)NC1=NCCN1CC2=CN=C(Cl)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13) | CAS Common Chemistry |
| InChI Key | InChIKey=YWTYJOPNNQFBPC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-[(6-Chloro-3-pyridinyl)methyl]-4,5-dihydro-N-nitro-1H-imidazol-2-amine | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 83.66 Ų | RDKit |
| 78.06 Ų | chempirical lib | |
| LogP | 0.6879 | RDKit |
| Molar Refractivity | 62.089100000000016 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 255.05230224 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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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 = 255.67 g/mol. Edit any field — others recompute live.
