6-bromo-4-ethyl-2-(3-fluorophenyl)phthalazin-1-one

C16H12BrFN2O — CID 155209630

IUPAC6-bromo-4-ethyl-2-(3-fluorophenyl)phthalazin-1-one
SMILESCCc1nn(-c2cccc(F)c2)c(=O)c2ccc(Br)cc12
InChIInChI=1S/C16H12BrFN2O/c1-2-15-14-8-10(17)6-7-13(14)16(21)20(19-15)12-5-3-4-11(18)9-12/h3-9H,2H2,1H3
InChIKeyWFLOIQCMDZEVFG-UHFFFAOYSA-N
MW347.19 g/mol
LogP3.85
Rot. Bonds2

About 6-bromo-4-ethyl-2-(3-fluorophenyl)phthalazin-1-one

6-bromo-4-ethyl-2-(3-fluorophenyl)phthalazin-1-one (PubChem CID 155209630) has the molecular formula C16H12BrFN2O and a molecular weight of 347.19 g/mol. Its IUPAC name is 6-bromo-4-ethyl-2-(3-fluorophenyl)phthalazin-1-one.

Molecular Properties

Compound Name6-bromo-4-ethyl-2-(3-fluorophenyl)phthalazin-1-one
PubChem CID155209630
Molecular FormulaC16H12BrFN2O
Molecular Weight347.19 g/mol
Exact Mass346.01
IUPAC Name6-bromo-4-ethyl-2-(3-fluorophenyl)phthalazin-1-one
SMILESCCc1nn(-c2cccc(F)c2)c(=O)c2ccc(Br)cc12
InChIInChI=1S/C16H12BrFN2O/c1-2-15-14-8-10(17)6-7-13(14)16(21)20(19-15)12-5-3-4-11(18)9-12/h3-9H,2H2,1H3
InChIKeyWFLOIQCMDZEVFG-UHFFFAOYSA-N
XLogP3.85
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.19
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-ethyl-2-(3-fluorophenyl)phthalazin-1-one?
The IUPAC name of 6-bromo-4-ethyl-2-(3-fluorophenyl)phthalazin-1-one (CID 155209630) is 6-bromo-4-ethyl-2-(3-fluorophenyl)phthalazin-1-one.
What is the SMILES notation for 6-bromo-4-ethyl-2-(3-fluorophenyl)phthalazin-1-one?
The canonical SMILES for 6-bromo-4-ethyl-2-(3-fluorophenyl)phthalazin-1-one is CCc1nn(-c2cccc(F)c2)c(=O)c2ccc(Br)cc12.
What is the InChIKey of 6-bromo-4-ethyl-2-(3-fluorophenyl)phthalazin-1-one?
The InChIKey is WFLOIQCMDZEVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrFN2O/c1-2-15-14-8-10(17)6-7-13(14)16(21)20(19-15)12-5-3-4-11(18)9-12/h3-9H,2H2,1H3.
What are the key properties of 6-bromo-4-ethyl-2-(3-fluorophenyl)phthalazin-1-one?
6-bromo-4-ethyl-2-(3-fluorophenyl)phthalazin-1-one has a molecular weight of 347.19 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-ethyl-2-(3-fluorophenyl)phthalazin-1-one is sourced from PubChem (CID 155209630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).