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Molecule
4-Methoxy-5-[3-(4-Morpholinyl)Propoxy]-2-Nitrobenzonitrile
CAS: 675126-26-8 · C15H19N3O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 675126-26-8
- Molecular Formula
- C15H19N3O5
- Molecular Mass
- 321.33 g/mol
Identifiers
CAS Registry Number
675126-26-8
SMILES
COc1cc([N+](=O)[O-])c(C#N)cc1OCCCN1CCOCC1
InChI Key
FYCDMKYKGPHRFW-UHFFFAOYSA-N
InChI
InChI=1S/C15H19N3O5/c1-21-14-10-13(18(19)20)12(11-16)9-15(14)23-6-2-3-17-4-7-22-8-5-17/h9-10H,2-8H2,1H3
Names and Synonyms
- 4-Methoxy-5-[3-(4-Morpholinyl)Propoxy]-2-Nitrobenzonitrile Synonym
- Benzonitrile, 4-methoxy-5-[3-(4-morpholinyl)propoxy]-2-nitro- Synonym
- 4-Methoxy-5-[3-(4-morpholinyl)propoxy]-2-nitrobenzonitrile Synonym
- 4-Methoxy-5-(3-morpholinopropoxy)-2-nitrobenzonitrile Synonym
- 2-Nitro-4-methoxy-5-[3-(morpholin-4-yl)]propoxybenzonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 321.33 g/mol | CAS Common Chemistry |
| 321.33300000000014 g/mol | RDKit | |
| 321.333 g/mol | RDKit | |
| Canonical SMILES | N#CC=1C=C(OCCCN2CCOCC2)C(OC)=CC1N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C15H19N3O5/c1-21-14-10-13(18(19)20)12(11-16)9-15(14)23-6-2-3-17-4-7-22-8-5-17/h9-10H,2-8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FYCDMKYKGPHRFW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 127 °C | CAS Common Chemistry |
| Name | 4-Methoxy-5-[3-(4-morpholinyl)propoxy]-2-nitrobenzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 97.86 Ų | RDKit |
| LogP | 1.57618 | RDKit |
| 1.5762 | RDKit | |
| Molar Refractivity | 81.73440000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5333 | RDKit |
| 0.53 | chempirical lib | |
| Exact Mass | 321.132470708 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 |
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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.
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MW = 321.33 g/mol. Edit any field — others recompute live.
