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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
Names and Synonyms:
1-[(6-Chloro-3-Pyridinyl)Methyl]-4,5-Dihydro-N-Nitro-1H-Imidazol-2-Amine
1H-Imidazol-2-amine, 1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydro-N-nitro-
1-[(6-Chloro-3-pyridinyl)methyl]-4,5-dihydro-N-nitro-1H-imidazol-2-amine
Identifiers:
SMILES:
O=[N+]([O-])NC1=NCCN1Cc1ccc(Cl)nc1
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)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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6
5
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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 | 255.67 g/mol | CAS Common Chemistry |
| 255.66500000000002 g/mol | RDKit | |
| 255.05230224 g/mol | RDKit | |
| 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 |
| LogP | 0.6879 | RDKit |
| Molar Refractivity | 62.089100000000016 | RDKit |
