6-bromo-4-fluoro-1-phenyl-2H-indazol-3-one

C13H8BrFN2O — CID 169085072

IUPAC6-bromo-4-fluoro-1-phenyl-2H-indazol-3-one
SMILESO=c1[nH]n(-c2ccccc2)c2cc(Br)cc(F)c12
InChIInChI=1S/C13H8BrFN2O/c14-8-6-10(15)12-11(7-8)17(16-13(12)18)9-4-2-1-3-5-9/h1-7H,(H,16,18)
InChIKeyCKYPOIYIHDAIAG-UHFFFAOYSA-N
MW307.12 g/mol
LogP3.22
Rot. Bonds1

About 6-bromo-4-fluoro-1-phenyl-2H-indazol-3-one

6-bromo-4-fluoro-1-phenyl-2H-indazol-3-one (PubChem CID 169085072) has the molecular formula C13H8BrFN2O and a molecular weight of 307.12 g/mol. Its IUPAC name is 6-bromo-4-fluoro-1-phenyl-2H-indazol-3-one.

Molecular Properties

Compound Name6-bromo-4-fluoro-1-phenyl-2H-indazol-3-one
PubChem CID169085072
Molecular FormulaC13H8BrFN2O
Molecular Weight307.12 g/mol
Exact Mass305.98
IUPAC Name6-bromo-4-fluoro-1-phenyl-2H-indazol-3-one
SMILESO=c1[nH]n(-c2ccccc2)c2cc(Br)cc(F)c12
InChIInChI=1S/C13H8BrFN2O/c14-8-6-10(15)12-11(7-8)17(16-13(12)18)9-4-2-1-3-5-9/h1-7H,(H,16,18)
InChIKeyCKYPOIYIHDAIAG-UHFFFAOYSA-N
XLogP3.22
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.12
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-fluoro-1-phenyl-2H-indazol-3-one?
The IUPAC name of 6-bromo-4-fluoro-1-phenyl-2H-indazol-3-one (CID 169085072) is 6-bromo-4-fluoro-1-phenyl-2H-indazol-3-one.
What is the SMILES notation for 6-bromo-4-fluoro-1-phenyl-2H-indazol-3-one?
The canonical SMILES for 6-bromo-4-fluoro-1-phenyl-2H-indazol-3-one is O=c1[nH]n(-c2ccccc2)c2cc(Br)cc(F)c12.
What is the InChIKey of 6-bromo-4-fluoro-1-phenyl-2H-indazol-3-one?
The InChIKey is CKYPOIYIHDAIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrFN2O/c14-8-6-10(15)12-11(7-8)17(16-13(12)18)9-4-2-1-3-5-9/h1-7H,(H,16,18).
What are the key properties of 6-bromo-4-fluoro-1-phenyl-2H-indazol-3-one?
6-bromo-4-fluoro-1-phenyl-2H-indazol-3-one has a molecular weight of 307.12 g/mol, XLogP of 3.22, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-fluoro-1-phenyl-2H-indazol-3-one is sourced from PubChem (CID 169085072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).