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Molecule
4-Chloro-3-Methyl-1H-Pyrrolo[2,3-B]Pyridine
CAS: 688782-02-7 · C8H7ClN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 688782-02-7
- Molecular Formula
- C8H7ClN2
- Molecular Mass
- 166.61 g/mol
Identifiers
CAS Registry Number
688782-02-7
SMILES
Cc1c[nH]c2nccc(Cl)c12
InChI Key
PMHDZZGHIUEOIO-UHFFFAOYSA-N
InChI
InChI=1S/C8H7ClN2/c1-5-4-11-8-7(5)6(9)2-3-10-8/h2-4H,1H3,(H,10,11)
Names and Synonyms
- 4-Chloro-3-Methyl-1H-Pyrrolo[2,3-B]Pyridine Systematic Name
- 1H-Pyrrolo[2,3-b]pyridine, 4-chloro-3-methyl- Synonym
- 4-Chloro-3-methyl-1H-pyrrolo[2,3-b]pyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.61 g/mol | CAS Common Chemistry |
| 166.611 g/mol | RDKit | |
| 167.616 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=CC=NC=2NC=C(C12)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H7ClN2/c1-5-4-11-8-7(5)6(9)2-3-10-8/h2-4H,1H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=PMHDZZGHIUEOIO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Chloro-3-methyl-1H-pyrrolo[2,3-b]pyridine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 28.68 Ų | RDKit |
| LogP | 2.5247200000000003 | RDKit |
| 2.5247 | RDKit | |
| Molar Refractivity | 45.84070000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| Exact Mass | 166.029775904 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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MW = 166.61 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7ClN2.
