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Molecule
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
Identifiers
CAS Registry Number
129-81-7
SMILES
Cc1c(I)c(=O)n(-c2ccccc2)n1C
InChI Key
ZZOBLCHCPLOXCE-UHFFFAOYSA-N
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
Names and Synonyms
- 4-Iodoantipyrine Synonym
- 3H-Pyrazol-3-one, 1,2-dihydro-4-iodo-1,5-dimethyl-2-phenyl- Synonym
- Antipyrine, 4-iodo- Synonym
- 1,2-Dihydro-4-iodo-1,5-dimethyl-2-phenyl-3H-pyrazol-3-one Synonym
- Antipyrine iodide Synonym
- Iodoantipyrine Synonym
- 4-Iodoantipyrine Synonym
- Iodophenazone Synonym
- Iodopyrine Synonym
- 4-Iodo-2,3-dimethyl-1-phenylpyrazolone Synonym
- 4-Iodo-2,3-dimethyl-1-phenylpyrazol-5-one Synonym
- Arthripur Synonym
- Jodantipyrin Synonym
- Jodopyrin Synonym
- Iodantipirin Synonym
- Iodantipyrine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Melting Point | 160-161 °C | CAS Common Chemistry |
| Molecular Mass | 314.13 g/mol | CAS Common Chemistry |
| 314.12600000000003 g/mol | RDKit | |
| 314.126 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 |
| Name | 4-Iodoantipyrine | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 1 | 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 |
| 2.089 | RDKit | |
| 2.24 | chempirical lib | |
| Molar Refractivity | 68.46400000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1818 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 313.99161097200005 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.
External Resources
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MW = 314.13 g/mol. Edit any field — others recompute live.
