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Molecule
6-(Phenylmethyl)-5H-Pyrrolo[3,4-B]Pyridine-5,7(6H)-Dione
CAS: 18184-75-3 · C14H10N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 18184-75-3
- Molecular Formula
- C14H10N2O2
- Molecular Mass
- 238.25 g/mol
Identifiers
CAS Registry Number
18184-75-3
SMILES
O=C1c2cccnc2C(=O)N1Cc1ccccc1
InChI Key
DWUBVULEMQOCPO-UHFFFAOYSA-N
InChI
InChI=1S/C14H10N2O2/c17-13-11-7-4-8-15-12(11)14(18)16(13)9-10-5-2-1-3-6-10/h1-8H,9H2
Names and Synonyms
- 6-(Phenylmethyl)-5H-Pyrrolo[3,4-B]Pyridine-5,7(6H)-Dione Synonym
- 5H-Pyrrolo[3,4-b]pyridine-5,7(6H)-dione, 6-(phenylmethyl)- Synonym
- 2,3-Pyridinedicarboximide, N-benzyl- Synonym
- 6-(Phenylmethyl)-5H-pyrrolo[3,4-b]pyridine-5,7(6H)-dione Synonym
- NSC 151664 Synonym
- 6-Benzyl-5H-pyrrolo[3,4-b]pyridine-5,7(6H)-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 238.25 g/mol | CAS Common Chemistry |
| 238.246 g/mol | RDKit | |
| Canonical SMILES | O=C1C2=NC=CC=C2C(=O)N1CC=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C14H10N2O2/c17-13-11-7-4-8-15-12(11)14(18)16(13)9-10-5-2-1-3-6-10/h1-8H,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DWUBVULEMQOCPO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 167-168 °C | CAS Common Chemistry |
| Name | 6-(Phenylmethyl)-5H-pyrrolo[3,4-b]pyridine-5,7(6H)-dione | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 50.27 Ų | RDKit |
| 49.51 Ų | chempirical lib | |
| LogP | 1.8778 | RDKit |
| Molar Refractivity | 64.88300000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 238.07422756 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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 = 238.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H10N2O2.
