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Molecule
2,4-Imidazolidinedione, 1-[[[5-(4-Nitrophenyl)-2-Furanyl]Methylene]Amino]-, Sodium Salt, Hydrate (2:2:7)
CAS: 24868-20-0 · C14H16N4NaO8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 24868-20-0
- Molecular Formula
- C14H16N4NaO8
- Molecular Mass
- 391.29 g/mol
Identifiers
CAS Registry Number
24868-20-0
SMILES
O.O.O.O=C1N=C(O)CN1N=Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1.[Na]
InChI Key
ZOXARHQLZYEIGL-UHFFFAOYSA-N
InChI
InChI=1S/C14H10N4O5.Na.3H2O/c19-13-8-17(14(20)16-13)15-7-11-5-6-12(23-11)9-1-3-10(4-2-9)18(21)22;;;;/h1-7H,8H2,(H,16,19,20);;3*1H2
Names and Synonyms
- 2,4-Imidazolidinedione, 1-[[[5-(4-Nitrophenyl)-2-Furanyl]Methylene]Amino]-, Sodium Salt, Hydrate (2:2:7) Synonym
- 2,4-Imidazolidinedione, 1-[[[5-(4-nitrophenyl)-2-furanyl]methylene]amino]-, sodium salt, hydrate (2:2:7) Synonym
- Hydantoin, 1-[[5-(p-nitrophenyl)furfurylidene]amino]-, sodium salt, hydrate (2:7) Synonym
- 2,4-Imidazolidinedione, 1-[[[5-(4-nitrophenyl)-2-furanyl]methylene]amino]-, sodium salt, hydrate (2:7) Synonym
- 1-[[5-(p-Nitrophenyl)furfurylidene]amino]hydantoin sodium salt hydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 391.29 g/mol | CAS Common Chemistry |
| 391.2920000000001 g/mol | RDKit | |
| 391.292 g/mol | RDKit | |
| 392.3 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C1NC(=O)CN1N=CC=2OC(=CC2)C=3C=CC(=CC3)N(=O)=O.O | CAS Common Chemistry |
| InChI | InChI=1S/C14H10N4O5.Na.3H2O/c19-13-8-17(14(20)16-13)15-7-11-5-6-12(23-11)9-1-3-10(4-2-9)18(21)22;;;;/h1-7H,8H2,(H,16,19,20);;3*1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZOXARHQLZYEIGL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,4-Imidazolidinedione, 1-[[[5-(4-nitrophenyl)-2-furanyl]methylene]amino]-, sodium salt, hydrate (2:2:7) | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 216.03999999999996 Ų | RDKit |
| 216.04 Ų | RDKit | |
| LogP | -0.27410000000000045 | RDKit |
| -0.2741 | RDKit | |
| Molar Refractivity | 97.15359999999998 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 391.08658275199997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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 = 391.29 g/mol. Edit any field — others recompute live.
