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Molecule
N-(5-Chloro-2,4-Dimethoxyphenyl)-N′-(5-Methyl-3-Isoxazolyl)Urea
CAS: 501925-31-1 · C13H14ClN3O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 501925-31-1
- Molecular Formula
- C13H14ClN3O4
- Molecular Mass
- 311.73 g/mol
Identifiers
CAS Registry Number
501925-31-1
SMILES
COc1cc(OC)c(N=C(O)N=c2cc(C)o[nH]2)cc1Cl
InChI Key
CEIIEALEIHQDBX-UHFFFAOYSA-N
InChI
InChI=1S/C13H14ClN3O4/c1-7-4-12(17-21-7)16-13(18)15-9-5-8(14)10(19-2)6-11(9)20-3/h4-6H,1-3H3,(H2,15,16,17,18)
Names and Synonyms
- N-(5-Chloro-2,4-Dimethoxyphenyl)-N′-(5-Methyl-3-Isoxazolyl)Urea Synonym
- Urea, N-(5-chloro-2,4-dimethoxyphenyl)-N′-(5-methyl-3-isoxazolyl)- Synonym
- N-(5-Chloro-2,4-dimethoxyphenyl)-N′-(5-methyl-3-isoxazolyl)urea Synonym
- NSC 216666 Synonym
- PNU 120596 Synonym
- 1-(5-Chloro-2,4-dimethoxy-phenyl)-3-(5-methyl-isoxazol-3-yl)-urea Synonym
- 1-(5-Chloro-2,4-dimethoxyphenyl)-3-(5-methyl-1,2-oxazol-3-yl)urea Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 311.73 g/mol | CAS Common Chemistry |
| 311.725 g/mol | RDKit | |
| 311.722 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC1=NOC(=C1)C)NC2=CC(Cl)=C(OC)C=C2OC | CAS Common Chemistry |
| InChI | InChI=1S/C13H14ClN3O4/c1-7-4-12(17-21-7)16-13(18)15-9-5-8(14)10(19-2)6-11(9)20-3/h4-6H,1-3H3,(H2,15,16,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=CEIIEALEIHQDBX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-(5-Chloro-2,4-dimethoxyphenyl)-N′-(5-methyl-3-isoxazolyl)urea | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 92.34 Ų | RDKit |
| 84.67 Ų | chempirical lib | |
| LogP | 2.7331200000000004 | RDKit |
| 2.7331 | RDKit | |
| Molar Refractivity | 77.63850000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2308 | RDKit |
| 0.23 | chempirical lib | |
| Exact Mass | 311.067283608 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 = 311.73 g/mol. Edit any field — others recompute live.
