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Molecule
Proguanil
CAS: 500-92-5 · C11H16ClN5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 500-92-5
- Molecular Formula
- C11H16ClN5
- Molecular Mass
- 253.74 g/mol
Identifiers
CAS Registry Number
500-92-5
SMILES
CC(C)NC(=N)NC(=N)Nc1ccc(Cl)cc1
InChI Key
SSOLNOMRVKKSON-UHFFFAOYSA-N
InChI
InChI=1S/C11H16ClN5/c1-7(2)15-10(13)17-11(14)16-9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H5,13,14,15,16,17)
Names and Synonyms
- Proguanil Synonym
- Imidodicarbonimidic diamide, N-(4-chlorophenyl)-N′-(1-methylethyl)- Synonym
- Biguanide, 1-(p-chlorophenyl)-5-isopropyl- Synonym
- N-(4-Chlorophenyl)-N′-(1-methylethyl)imidodicarbonimidic diamide Synonym
- Chlorguanide Synonym
- Chloroguanide Synonym
- 1-(p-Chlorophenyl)-5-isopropylbiguanide Synonym
- Proguanil Synonym
- Bigumal Synonym
- 1-Isopropyl-5-(4-chlorophenyl)biguanide Synonym
- Paludrin Synonym
- Chlorguanid Synonym
- N1-p-Chlorophenyl-N5-isopropylbiguanide Synonym
- IPS 07004 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 253.74 g/mol | CAS Common Chemistry |
| 253.73700000000002 g/mol | RDKit | |
| 253.737 g/mol | RDKit | |
| 253.734 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=CC=C(C=C1)NC(=N)NC(=N)NC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H16ClN5/c1-7(2)15-10(13)17-11(14)16-9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H5,13,14,15,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=SSOLNOMRVKKSON-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 129 °C | CAS Common Chemistry |
| Name | Proguanil | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 83.79 Ų | RDKit |
| LogP | 2.209039999999999 | RDKit |
| 2.209 | RDKit | |
| Molar Refractivity | 71.93550000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 253.10942319199998 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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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.
External Resources
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MW = 253.74 g/mol. Edit any field — others recompute live.
