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Molecule
Furaltadone Hydrochloride
CAS: 3759-92-0 · C13H17ClN4O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3759-92-0
- Molecular Formula
- C13H17ClN4O6
- Molecular Mass
- 360.75 g/mol
Identifiers
CAS Registry Number
3759-92-0
SMILES
Cl.O=C1OC(CN2CCOCC2)CN1N=Cc1ccc([N+](=O)[O-])o1
InChI Key
PPSVFZXMDMUIGB-UHFFFAOYSA-N
InChI
InChI=1S/C13H16N4O6.ClH/c18-13-16(14-7-10-1-2-12(22-10)17(19)20)9-11(23-13)8-15-3-5-21-6-4-15;/h1-2,7,11H,3-6,8-9H2;1H
Names and Synonyms
- Furaltadone Hydrochloride Common Name
- 2-Oxazolidinone, 5-(4-morpholinylmethyl)-3-[[(5-nitro-2-furanyl)methylene]amino]-, hydrochloride (1:1) Synonym
- 2-Oxazolidinone, 5-(morpholinomethyl)-3-[(5-nitrofurfurylidene)amino]-, monohydrochloride Synonym
- 2-Oxazolidinone, 5-(4-morpholinylmethyl)-3-[[(5-nitro-2-furanyl)methylene]amino]-, monohydrochloride Synonym
- 2-Oxazolidinone, 5-morpholinomethyl-3-(5-nitrofurfurylideneamino)-, hydrochloride Synonym
- NF-902 hydrochloride Synonym
- Furaltadone hydrochloride Synonym
- NF 269 Synonym
- NSC 53270 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 360.75 g/mol | CAS Common Chemistry |
| 360.7540000000001 g/mol | RDKit | |
| 360.754 g/mol | RDKit | |
| 360.751 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C1OC(CN1N=CC=2OC(=CC2)N(=O)=O)CN3CCOCC3 | CAS Common Chemistry |
| InChI | InChI=1S/C13H16N4O6.ClH/c18-13-16(14-7-10-1-2-12(22-10)17(19)20)9-11(23-13)8-15-3-5-21-6-4-15;/h1-2,7,11H,3-6,8-9H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=PPSVFZXMDMUIGB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Furaltadone hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 110.64999999999999 Ų | RDKit |
| 110.65 Ų | RDKit | |
| 101.44 Ų | chempirical lib | |
| LogP | 1.0964999999999998 | RDKit |
| 1.0965 | RDKit | |
| Molar Refractivity | 84.43840000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5385 | RDKit |
| 0.54 | chempirical lib | |
| Exact Mass | 360.08366194399997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 360.75 g/mol. Edit any field — others recompute live.
