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Molecule
6-Bromo-4-Oxo-4H-1-Benzopyran-3-Carbonitrile
CAS: 52817-13-7 · C10H4BrNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 52817-13-7
- Molecular Formula
- C10H4BrNO2
- Molecular Mass
- 250.05 g/mol
Identifiers
CAS Registry Number
52817-13-7
SMILES
N#Cc1coc2ccc(Br)cc2c1=O
InChI Key
MGVVCEKLWMZFLS-UHFFFAOYSA-N
InChI
InChI=1S/C10H4BrNO2/c11-7-1-2-9-8(3-7)10(13)6(4-12)5-14-9/h1-3,5H
Names and Synonyms
- 6-Bromo-4-Oxo-4H-1-Benzopyran-3-Carbonitrile Synonym
- 4H-1-Benzopyran-3-carbonitrile, 6-bromo-4-oxo- Synonym
- 6-Bromo-4-oxo-4H-1-benzopyran-3-carbonitrile Synonym
- 6-Bromo-3-cyanochromone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 250.05 g/mol | CAS Common Chemistry |
| 250.05099999999996 g/mol | RDKit | |
| 250.051 g/mol | RDKit | |
| Canonical SMILES | N#CC1=COC2=CC=C(Br)C=C2C1=O | CAS Common Chemistry |
| InChI | InChI=1S/C10H4BrNO2/c11-7-1-2-9-8(3-7)10(13)6(4-12)5-14-9/h1-3,5H | CAS Common Chemistry |
| InChI Key | InChIKey=MGVVCEKLWMZFLS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-Bromo-4-oxo-4H-1-benzopyran-3-carbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 54.0 Ų | RDKit |
| LogP | 2.427180000000001 | RDKit |
| 2.4272 | RDKit | |
| Molar Refractivity | 54.899 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 248.942540468 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 250.05 g/mol. Edit any field — others recompute live.
