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Molecule
3-Iodo-4-Pyridinamine
CAS: 88511-27-7 · C5H5IN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 88511-27-7
- Molecular Formula
- C5H5IN2
- Molecular Mass
- 220.01 g/mol
Identifiers
CAS Registry Number
88511-27-7
SMILES
N=c1cc[nH]cc1I
InChI Key
ZGOCEDVVZKFHSY-UHFFFAOYSA-N
InChI
InChI=1S/C5H5IN2/c6-4-3-8-2-1-5(4)7/h1-3H,(H2,7,8)
Names and Synonyms
- 3-Iodo-4-Pyridinamine Systematic Name
- 4-Pyridinamine, 3-iodo- Synonym
- Pyridine, 4-amino-3-iodo- Synonym
- 3-Iodo-4-pyridinamine Synonym
- 4-Amino-3-iodopyridine Synonym
- 3-Iodo-4-aminopyridine Synonym
- 3-Iodopyridin-4-amine Synonym
- 3-Iodopyridin-4-ylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 220.01 g/mol | CAS Common Chemistry |
| 220.01299999999998 g/mol | RDKit | |
| 220.013 g/mol | RDKit | |
| Canonical SMILES | IC=1C=NC=CC1N | CAS Common Chemistry |
| InChI | InChI=1S/C5H5IN2/c6-4-3-8-2-1-5(4)7/h1-3H,(H2,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=ZGOCEDVVZKFHSY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 100 °C | CAS Common Chemistry |
| Name | 3-Iodo-4-pyridinamine | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 39.64 Ų | RDKit |
| LogP | 1.09877 | RDKit |
| 1.0988 | RDKit | |
| 1.15 | chempirical lib | |
| Molar Refractivity | 39.3644 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 219.94974616 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 220.01 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H5IN2.
