6-bromo-5-fluoro-1-methyl-2H-indazol-3-one

C8H6BrFN2O — CID 118194000

IUPAC6-bromo-5-fluoro-1-methyl-2H-indazol-3-one
SMILESCn1[nH]c(=O)c2cc(F)c(Br)cc21
InChIInChI=1S/C8H6BrFN2O/c1-12-7-3-5(9)6(10)2-4(7)8(13)11-12/h2-3H,1H3,(H,11,13)
InChIKeyXRCGMOCBRHSADH-UHFFFAOYSA-N
MW245.05 g/mol
LogP1.77
Rot. Bonds

About 6-bromo-5-fluoro-1-methyl-2H-indazol-3-one

6-bromo-5-fluoro-1-methyl-2H-indazol-3-one (PubChem CID 118194000) has the molecular formula C8H6BrFN2O and a molecular weight of 245.05 g/mol. Its IUPAC name is 6-bromo-5-fluoro-1-methyl-2H-indazol-3-one.

Molecular Properties

Compound Name6-bromo-5-fluoro-1-methyl-2H-indazol-3-one
PubChem CID118194000
Molecular FormulaC8H6BrFN2O
Molecular Weight245.05 g/mol
Exact Mass243.96
IUPAC Name6-bromo-5-fluoro-1-methyl-2H-indazol-3-one
SMILESCn1[nH]c(=O)c2cc(F)c(Br)cc21
InChIInChI=1S/C8H6BrFN2O/c1-12-7-3-5(9)6(10)2-4(7)8(13)11-12/h2-3H,1H3,(H,11,13)
InChIKeyXRCGMOCBRHSADH-UHFFFAOYSA-N
XLogP1.77
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.05
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-fluoro-1-methyl-2H-indazol-3-one?
The IUPAC name of 6-bromo-5-fluoro-1-methyl-2H-indazol-3-one (CID 118194000) is 6-bromo-5-fluoro-1-methyl-2H-indazol-3-one.
What is the SMILES notation for 6-bromo-5-fluoro-1-methyl-2H-indazol-3-one?
The canonical SMILES for 6-bromo-5-fluoro-1-methyl-2H-indazol-3-one is Cn1[nH]c(=O)c2cc(F)c(Br)cc21.
What is the InChIKey of 6-bromo-5-fluoro-1-methyl-2H-indazol-3-one?
The InChIKey is XRCGMOCBRHSADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrFN2O/c1-12-7-3-5(9)6(10)2-4(7)8(13)11-12/h2-3H,1H3,(H,11,13).
What are the key properties of 6-bromo-5-fluoro-1-methyl-2H-indazol-3-one?
6-bromo-5-fluoro-1-methyl-2H-indazol-3-one has a molecular weight of 245.05 g/mol, XLogP of 1.77, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-fluoro-1-methyl-2H-indazol-3-one is sourced from PubChem (CID 118194000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).