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Molecule
5-Bromo-1,7-Naphthyridin-8(7H)-One
CAS: 67967-14-0 · C8H5BrN2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 67967-14-0
- Molecular Formula
- C8H5BrN2O
- Molecular Mass
- 225.05 g/mol
Identifiers
CAS Registry Number
67967-14-0
SMILES
Oc1ncc(Br)c2cccnc12
InChI Key
OWSHCBPPPAJVAA-UHFFFAOYSA-N
InChI
InChI=1S/C8H5BrN2O/c9-6-4-11-8(12)7-5(6)2-1-3-10-7/h1-4H,(H,11,12)
Names and Synonyms
- 5-Bromo-1,7-Naphthyridin-8(7H)-One Synonym
- 1,7-Naphthyridin-8(7H)-one, 5-bromo- Synonym
- 5-Bromo-1,7-naphthyridin-8(7H)-one Synonym
- 5-Bromo-8-hydroxy-1,7-naphthyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 225.05 g/mol | CAS Common Chemistry |
| 225.04500000000002 g/mol | RDKit | |
| 225.045 g/mol | RDKit | |
| Canonical SMILES | O=C1NC=C(Br)C=2C=CC=NC12 | CAS Common Chemistry |
| InChI | InChI=1S/C8H5BrN2O/c9-6-4-11-8(12)7-5(6)2-1-3-10-7/h1-4H,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=OWSHCBPPPAJVAA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 333-335 °C @ Solvent: Acetic acid, Water | CAS Common Chemistry |
| Name | 5-Bromo-1,7-naphthyridin-8(7H)-one | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 46.010000000000005 Ų | RDKit |
| 46.01 Ų | RDKit | |
| 44.95 Ų | chempirical lib | |
| LogP | 2.0978999999999997 | RDKit |
| 2.0979 | RDKit | |
| Molar Refractivity | 48.902800000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 223.95852488 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
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| 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 = 225.05 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H5BrN2O.
