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Molecule
1H-Pyrrolo[2,3-B]Pyridin-4-Ol
CAS: 74420-02-3 · C7H6N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 74420-02-3
- Molecular Formula
- C7H6N2O
- Molecular Mass
- 134.14 g/mol
Identifiers
CAS Registry Number
74420-02-3
SMILES
Oc1cc[nH]c2nccc1-2
InChI Key
IXIGMDXJXKDZOF-UHFFFAOYSA-N
InChI
InChI=1S/C7H6N2O/c10-6-2-4-9-7-5(6)1-3-8-7/h1-4H,(H2,8,9,10)
Names and Synonyms
- 1H-Pyrrolo[2,3-B]Pyridin-4-Ol Systematic Name
- 1H-Pyrrolo[2,3-b]pyridin-4-ol Synonym
- 1,7-Dideazahypoxanthine Synonym
- 1,7-Dihydropyrrolo[2,3-b]pyridin-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 134.14 g/mol | CAS Common Chemistry |
| 134.13799999999998 g/mol | RDKit | |
| 134.138 g/mol | RDKit | |
| 135.146 g/mol | chempirical lib | |
| Canonical SMILES | OC1=CC=NC=2NC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6N2O/c10-6-2-4-9-7-5(6)1-3-8-7/h1-4H,(H2,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=IXIGMDXJXKDZOF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 238-239 °C (decomp) | CAS Common Chemistry |
| Name | 1H-Pyrrolo[2,3-b]pyridin-4-ol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 48.91 Ų | RDKit |
| 44.59 Ų | chempirical lib | |
| LogP | 1.2201 | RDKit |
| Molar Refractivity | 36.874500000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 134.048012812 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
100
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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.
External Resources
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MW = 134.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6N2O.
