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Molecule
1,3-Dihydro-2H-Pyrrolo[3,2-B]Pyridin-2-One
CAS: 32501-05-6 · C7H6N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 32501-05-6
- Molecular Formula
- C7H6N2O
- Molecular Mass
- 134.14 g/mol
Identifiers
CAS Registry Number
32501-05-6
SMILES
OC1=Nc2cccnc2C1
InChI Key
IHRRHTILSRVFPW-UHFFFAOYSA-N
InChI
InChI=1S/C7H6N2O/c10-7-4-6-5(9-7)2-1-3-8-6/h1-3H,4H2,(H,9,10)
Names and Synonyms
- 1,3-Dihydro-2H-Pyrrolo[3,2-B]Pyridin-2-One Systematic Name
- 2H-Pyrrolo[3,2-b]pyridin-2-one, 1,3-dihydro- Synonym
- 1,3-Dihydro-2H-pyrrolo[3,2-b]pyridin-2-one Synonym
- NSC 244253 Synonym
- 1,3-Dihydropyrrolo[3,2-b]pyridin-2-one Synonym
- 1H,2H,3H-Pyrrolo[3,2-b]pyridin-2-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 | |
| Canonical SMILES | O=C1NC2=CC=CN=C2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6N2O/c10-7-4-6-5(9-7)2-1-3-8-6/h1-3H,4H2,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=IHRRHTILSRVFPW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 204-206 °C | CAS Common Chemistry |
| Name | 1,3-Dihydro-2H-pyrrolo[3,2-b]pyridin-2-one | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 45.480000000000004 Ų | RDKit |
| 45.48 Ų | RDKit | |
| 44.95 Ų | chempirical lib | |
| LogP | 1.2257 | RDKit |
| Molar Refractivity | 37.664800000000014 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 134.048012812 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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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 = 134.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6N2O.
