5-bromo-4-fluoro-1-methyl-3a,7a-dihydroindazole

C8H8BrFN2 — CID 177359355

IUPAC5-bromo-4-fluoro-1-methyl-3a,7a-dihydroindazole
SMILESCN1N=CC2C(F)=C(Br)C=CC21
InChIInChI=1S/C8H8BrFN2/c1-12-7-3-2-6(9)8(10)5(7)4-11-12/h2-5,7H,1H3
InChIKeyRGRKKPYNMMIDNR-UHFFFAOYSA-N
MW231.07 g/mol
LogP2.05
Rot. Bonds

About 5-bromo-4-fluoro-1-methyl-3a,7a-dihydroindazole

5-bromo-4-fluoro-1-methyl-3a,7a-dihydroindazole (PubChem CID 177359355) has the molecular formula C8H8BrFN2 and a molecular weight of 231.07 g/mol. Its IUPAC name is 5-bromo-4-fluoro-1-methyl-3a,7a-dihydroindazole.

Molecular Properties

Compound Name5-bromo-4-fluoro-1-methyl-3a,7a-dihydroindazole
PubChem CID177359355
Molecular FormulaC8H8BrFN2
Molecular Weight231.07 g/mol
Exact Mass229.99
IUPAC Name5-bromo-4-fluoro-1-methyl-3a,7a-dihydroindazole
SMILESCN1N=CC2C(F)=C(Br)C=CC21
InChIInChI=1S/C8H8BrFN2/c1-12-7-3-2-6(9)8(10)5(7)4-11-12/h2-5,7H,1H3
InChIKeyRGRKKPYNMMIDNR-UHFFFAOYSA-N
XLogP2.05
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.07
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-fluoro-1-methyl-3a,7a-dihydroindazole?
The IUPAC name of 5-bromo-4-fluoro-1-methyl-3a,7a-dihydroindazole (CID 177359355) is 5-bromo-4-fluoro-1-methyl-3a,7a-dihydroindazole.
What is the SMILES notation for 5-bromo-4-fluoro-1-methyl-3a,7a-dihydroindazole?
The canonical SMILES for 5-bromo-4-fluoro-1-methyl-3a,7a-dihydroindazole is CN1N=CC2C(F)=C(Br)C=CC21.
What is the InChIKey of 5-bromo-4-fluoro-1-methyl-3a,7a-dihydroindazole?
The InChIKey is RGRKKPYNMMIDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrFN2/c1-12-7-3-2-6(9)8(10)5(7)4-11-12/h2-5,7H,1H3.
What are the key properties of 5-bromo-4-fluoro-1-methyl-3a,7a-dihydroindazole?
5-bromo-4-fluoro-1-methyl-3a,7a-dihydroindazole has a molecular weight of 231.07 g/mol, XLogP of 2.05, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-fluoro-1-methyl-3a,7a-dihydroindazole is sourced from PubChem (CID 177359355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).