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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
Names and Synonyms:
Proguanil
Imidodicarbonimidic diamide, N-(4-chlorophenyl)-N′-(1-methylethyl)-
Biguanide, 1-(p-chlorophenyl)-5-isopropyl-
N-(4-Chlorophenyl)-N′-(1-methylethyl)imidodicarbonimidic diamide
Chlorguanide
Chloroguanide
1-(p-Chlorophenyl)-5-isopropylbiguanide
Proguanil
Bigumal
1-Isopropyl-5-(4-chlorophenyl)biguanide
Paludrin
Chlorguanid
N1-p-Chlorophenyl-N5-isopropylbiguanide
IPS 07004
Identifiers:
SMILES:
CC(C)NC(=N)NC(=N)Nc1ccc(Cl)cc1
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)
Key Properties
Melting Point
129 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 253.74 g/mol | CAS Common Chemistry |
| 253.73700000000002 g/mol | RDKit | |
| 253.10942319199998 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 71.93550000000002 | RDKit |
