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Molecule
N-[(6-Chloro-3-Pyridinyl)Methyl]-N-Ethyl-N′-Methyl-2-Nitro-1,1-Ethenediamine
CAS: 120738-89-8 · C11H15ClN4O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 120738-89-8
- Molecular Formula
- C11H15ClN4O2
- Molecular Mass
- 270.72 g/mol
Identifiers
CAS Registry Number
120738-89-8
SMILES
CCN(Cc1ccc(Cl)nc1)C(=C[N+](=O)[O-])NC
InChI Key
CFRPSFYHXJZSBI-UHFFFAOYSA-N
InChI
InChI=1S/C11H15ClN4O2/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h4-6,8,13H,3,7H2,1-2H3
Names and Synonyms
- N-[(6-Chloro-3-Pyridinyl)Methyl]-N-Ethyl-N′-Methyl-2-Nitro-1,1-Ethenediamine Synonym
- 1,1-Ethenediamine, N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-N′-methyl-2-nitro- Synonym
- N-[(6-Chloro-3-pyridinyl)methyl]-N-ethyl-N′-methyl-2-nitro-1,1-ethenediamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 270.72 g/mol | CAS Common Chemistry |
| 270.717 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C=C(NC)N(CC1=CN=C(Cl)C=C1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C11H15ClN4O2/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h4-6,8,13H,3,7H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CFRPSFYHXJZSBI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 83.5 °C | CAS Common Chemistry |
| Name | N-[(6-Chloro-3-pyridinyl)methyl]-N-ethyl-N′-methyl-2-nitro-1,1-ethenediamine | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 71.3 Ų | RDKit |
| 65.7 Ų | chempirical lib | |
| LogP | 1.8518999999999999 | RDKit |
| 1.8519 | RDKit | |
| Molar Refractivity | 69.46810000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 270.0883534 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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.
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MW = 270.72 g/mol. Edit any field — others recompute live.
