Back to Search
4-Iodoantipyrine
CAS: 129-81-7 | C11H11IN2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
129-81-7
Molecular Formula:
C11H11IN2O
Molecular Mass:
314.13 g/mol
Names and Synonyms:
4-Iodoantipyrine
3H-Pyrazol-3-one, 1,2-dihydro-4-iodo-1,5-dimethyl-2-phenyl-
Antipyrine, 4-iodo-
1,2-Dihydro-4-iodo-1,5-dimethyl-2-phenyl-3H-pyrazol-3-one
Antipyrine iodide
Iodoantipyrine
4-Iodoantipyrine
Iodophenazone
Iodopyrine
4-Iodo-2,3-dimethyl-1-phenylpyrazolone
4-Iodo-2,3-dimethyl-1-phenylpyrazol-5-one
Arthripur
Jodantipyrin
Jodopyrin
Iodantipirin
Iodantipyrine
Identifiers:
SMILES:
Cc1c(I)c(=O)n(-c2ccccc2)n1C
InChI:
InChI=1S/C11H11IN2O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,1-2H3
Key Properties
Melting Point
160-161 °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 | 314.13 g/mol | CAS Common Chemistry |
| 314.12600000000003 g/mol | RDKit | |
| 313.99161097200005 g/mol | RDKit | |
| Canonical SMILES | O=C1C(I)=C(N(N1C=2C=CC=CC2)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H11IN2O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZZOBLCHCPLOXCE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 160-161 °C | CAS Common Chemistry |
| Name | 4-Iodoantipyrine | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 26.93 Ų | RDKit |
| LogP | 2.0890199999999997 | RDKit |
| Molar Refractivity | 68.46400000000003 | RDKit |
