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Molecule
Isoproturon
CAS: 34123-59-6 · C12H18N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 34123-59-6
- Molecular Formula
- C12H18N2O
- Molecular Mass
- 206.29 g/mol
Identifiers
CAS Registry Number
34123-59-6
SMILES
CC(C)c1ccc(NC(=O)N(C)C)cc1
InChI Key
PUIYMUZLKQOUOZ-UHFFFAOYSA-N
InChI
InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15)
Names and Synonyms
- Isoproturon Synonym
- Urea, N,N-dimethyl-N′-[4-(1-methylethyl)phenyl]- Synonym
- Urea, 3-p-cumenyl-1,1-dimethyl- Synonym
- N,N-Dimethyl-N′-[4-(1-methylethyl)phenyl]urea Synonym
- N′-(p-Cumenyl)-N,N-dimethylurea Synonym
- N-(4-Isopropylphenyl)-N′,N′-dimethylurea Synonym
- DPX 6774 Synonym
- N′-(4-Isopropylphenyl)-N,N-dimethylurea Synonym
- Isoproturon Synonym
- Ipuron Synonym
- HOE 16410 Synonym
- Arelon Synonym
- Arelon R Synonym
- Graminon Synonym
- CGA 18731 Synonym
- CL 12150 Synonym
- Tolkan Synonym
- Hytane 500L Synonym
- 3-(4-Isopropylphenyl)-1,1-dimethylurea Synonym
- IP 50 Synonym
- N′-(p-Isopropylphenyl)-N,N-dimethylurea Synonym
- Nocilon Synonym
- IP-Flo Synonym
- IPU Stefes Synonym
- Alon Synonym
- Alon (pesticide) Synonym
- Protugan Synonym
- N,N-Dimethyl-N′-(4-isopropylphenyl)urea Synonym
- Tolkan Flo Synonym
- Hora-Flo Synonym
- Isoflo (herbicide) Synonym
- Isoflo Synonym
- Arelon Dyspersyjny Synonym
- Izoturon Synonym
- Iralon Synonym
- Harpun Synonym
- Isogard Synonym
- Stefes IPU Synonym
- Arelon Top 500SC Synonym
- 1-(4-Isopropylphenyl)-3,3-dimethylurea Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 206.29 g/mol | CAS Common Chemistry |
| 206.289 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1=CC=C(C=C1)C(C)C)N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15) | CAS Common Chemistry |
| InChI Key | InChIKey=PUIYMUZLKQOUOZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 158 °C | CAS Common Chemistry |
| Name | Isoproturon | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.34 Ų | RDKit |
| 32.11 Ų | chempirical lib | |
| LogP | 2.903500000000001 | RDKit |
| 2.9035 | RDKit | |
| Molar Refractivity | 63.23670000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 206.141913196 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 = 206.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H18N2O.
