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3,5-Diiodo-4-Oxo-1(4H)-Pyridineacetic Acid
CAS: 101-29-1 | C7H5I2NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
101-29-1
Molecular Formula:
C7H5I2NO3
Molecular Mass:
404.93 g/mol
Names and Synonyms:
3,5-Diiodo-4-Oxo-1(4H)-Pyridineacetic Acid
1(4H)-Pyridineacetic acid, 3,5-diiodo-4-oxo-
3,5-Diiodo-4-oxo-1(4H)-pyridineacetic acid
3,5-Diiodo-4-pyridone-N-acetic acid
Pelvirinic acid
Umbradilic acid
Diodone acid
NSC 60718
1,4-Dihydro-3,5-diiodo-4-oxo-1-pyridylacetic acid
(3,5-Diiodo-4-oxopyridin-1(4H)-yl)acetic acid
2-(3,5-Diiodo-4-oxopyridin-1(4H)-yl)acetic acid
2-(3,5-Diiodo-4-oxopyridin-1-yl)acetic acid
2-(3,5-Diiodo-4-oxo-1,4-dihydropyridin-1-yl)acetic acid
Identifiers:
SMILES:
O=C(O)Cn1cc(I)c(=O)c(I)c1
InChI:
InChI=1S/C7H5I2NO3/c8-4-1-10(3-6(11)12)2-5(9)7(4)13/h1-2H,3H2,(H,11,12)
Key Properties
Melting Point
240 °C (decomp)
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 | 404.93 g/mol | CAS Common Chemistry |
| 404.929 g/mol | RDKit | |
| 404.83588902 g/mol | RDKit | |
| Canonical SMILES | O=C1C(I)=CN(C=C1I)CC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C7H5I2NO3/c8-4-1-10(3-6(11)12)2-5(9)7(4)13/h1-2H,3H2,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=PVBALTLWZVEAIO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 240 °C (decomp) | CAS Common Chemistry |
| Name | 3,5-Diiodo-4-oxo-1(4H)-pyridineacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 59.3 Ų | RDKit |
| LogP | 1.1421000000000001 | RDKit |
| Molar Refractivity | 63.7718 | RDKit |
