Back to Search
3,5-Dichloro-4-Oxo-1(4H)-Pyridineacetic Acid
CAS: 56187-37-2 | C7H5Cl2NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
56187-37-2
Molecular Formula:
C7H5Cl2NO3
Molecular Mass:
222.03 g/mol
Names and Synonyms:
3,5-Dichloro-4-Oxo-1(4H)-Pyridineacetic Acid
1(4H)-Pyridineacetic acid, 3,5-dichloro-4-oxo-
3,5-Dichloro-4-oxo-1(4H)-pyridineacetic acid
3,5-Dichloro-4-pyridone-1-acetic acid
2-(3,5-Dichloro-4-oxopyridin-1-yl)acetic acid
2-(3,5-Dichloro-4-oxopyridin-1(4H)-yl)acetic acid
2-(3,5-Dichloro-4-oxo-1,4-dihydropyridin-1-yl)acetic acid
Identifiers:
SMILES:
O=C(O)Cn1cc(Cl)c(=O)c(Cl)c1
InChI:
InChI=1S/C7H5Cl2NO3/c8-4-1-10(3-6(11)12)2-5(9)7(4)13/h1-2H,3H2,(H,11,12)
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 | 222.03 g/mol | CAS Common Chemistry |
| 222.027 g/mol | RDKit | |
| 220.96464838 g/mol | RDKit | |
| Canonical SMILES | O=C1C(Cl)=CN(C=C1Cl)CC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C7H5Cl2NO3/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=MFMXEEQESUEMSB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,5-Dichloro-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 | 1.2397 | RDKit |
| Molar Refractivity | 48.357800000000005 | RDKit |
