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Molecule
6-Bromo-1H-Indazole-3-Carbonitrile
CAS: 885278-24-0 · C8H4BrN3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 885278-24-0
- Molecular Formula
- C8H4BrN3
- Molecular Mass
- 222.05 g/mol
Identifiers
CAS Registry Number
885278-24-0
SMILES
N#Cc1n[nH]c2cc(Br)ccc12
InChI Key
BNMHCHQOAQMIBU-UHFFFAOYSA-N
InChI
InChI=1S/C8H4BrN3/c9-5-1-2-6-7(3-5)11-12-8(6)4-10/h1-3H,(H,11,12)
Names and Synonyms
- 6-Bromo-1H-Indazole-3-Carbonitrile Systematic Name
- 1H-Indazole-3-carbonitrile, 6-bromo- Synonym
- 6-Bromo-1H-indazole-3-carbonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 222.05 g/mol | CAS Common Chemistry |
| 222.045 g/mol | RDKit | |
| 223.053 g/mol | chempirical lib | |
| Canonical SMILES | N#CC1=NNC=2C=C(Br)C=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C8H4BrN3/c9-5-1-2-6-7(3-5)11-12-8(6)4-10/h1-3H,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=BNMHCHQOAQMIBU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-Bromo-1H-indazole-3-carbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 52.47 Ų | RDKit |
| LogP | 2.1970799999999997 | RDKit |
| 2.1971 | RDKit | |
| Molar Refractivity | 48.508700000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 220.958859228 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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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 = 222.05 g/mol. Edit any field — others recompute live.
