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1,3-Dihydro-2H-Pyrrolo[2,3-B]Pyridin-2-One
CAS: 5654-97-7 | C7H6N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5654-97-7
Molecular Formula:
C7H6N2O
Molecular Weight:
134.13799999999998 g/mol
Names and Synonyms:
1,3-Dihydro-2H-Pyrrolo[2,3-B]Pyridin-2-One
2H-Pyrrolo[2,3-b]pyridin-2-one, 1,3-dihydro-
1,3-Dihydro-2H-pyrrolo[2,3-b]pyridin-2-one
7-Azaoxindole
7-Aza-2-oxindole
1,3-Dihydropyrrolo[2,3-b]pyridin-2-one
1H-Pyrrolo[2,3-b]pyridin-2(3H)-one
1H,2H,3H-Pyrrolo[2,3-b]pyridin-2-one
Identifiers:
SMILES:
OC1=Nc2ncccc2C1
InChI:
InChI=1S/C7H6N2O/c10-6-4-5-2-1-3-8-7(5)9-6/h1-3H,4H2,(H,8,9,10)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 134.14 g/mol | Legacy Database |
| cas-canonical-smile | O=C1NC2=NC=CC=C2C1 None | Legacy Database |
| cas-inchi | InChI=1S/C7H6N2O/c10-6-4-5-2-1-3-8-7(5)9-6/h1-3H,4H2,(H,8,9,10) None | Legacy Database |
| cas-inchi-key | InChIKey=ZXSQEZNORDWBGZ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 175 °C None | Legacy Database |
| cas-name | 1,3-Dihydro-2H-pyrrolo[2,3-b]pyridin-2-one None | Legacy Database |
| LogP | 1.2257 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 134.13799999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 134.048012812 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 45.480000000000004 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 37.664800000000014 | RDKit |
