2-[(4-bromo-2-fluorophenyl)methyl]phthalazin-1-one

C15H10BrFN2O — CID 9369161

IUPAC2-[(4-bromo-2-fluorophenyl)methyl]phthalazin-1-one
SMILESO=c1c2ccccc2cnn1Cc1ccc(Br)cc1F
InChIInChI=1S/C15H10BrFN2O/c16-12-6-5-11(14(17)7-12)9-19-15(20)13-4-2-1-3-10(13)8-18-19/h1-8H,9H2
InChIKeyBNICXKFXIBQVDM-UHFFFAOYSA-N
MW333.16 g/mol
LogP3.35
Rot. Bonds2

About 2-[(4-bromo-2-fluorophenyl)methyl]phthalazin-1-one

2-[(4-bromo-2-fluorophenyl)methyl]phthalazin-1-one (PubChem CID 9369161) has the molecular formula C15H10BrFN2O and a molecular weight of 333.16 g/mol. Its IUPAC name is 2-[(4-bromo-2-fluorophenyl)methyl]phthalazin-1-one.

Molecular Properties

Compound Name2-[(4-bromo-2-fluorophenyl)methyl]phthalazin-1-one
PubChem CID9369161
Molecular FormulaC15H10BrFN2O
Molecular Weight333.16 g/mol
Exact Mass332.00
IUPAC Name2-[(4-bromo-2-fluorophenyl)methyl]phthalazin-1-one
SMILESO=c1c2ccccc2cnn1Cc1ccc(Br)cc1F
InChIInChI=1S/C15H10BrFN2O/c16-12-6-5-11(14(17)7-12)9-19-15(20)13-4-2-1-3-10(13)8-18-19/h1-8H,9H2
InChIKeyBNICXKFXIBQVDM-UHFFFAOYSA-N
XLogP3.35
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.16
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-fluorophenyl)methyl]phthalazin-1-one?
The IUPAC name of 2-[(4-bromo-2-fluorophenyl)methyl]phthalazin-1-one (CID 9369161) is 2-[(4-bromo-2-fluorophenyl)methyl]phthalazin-1-one.
What is the SMILES notation for 2-[(4-bromo-2-fluorophenyl)methyl]phthalazin-1-one?
The canonical SMILES for 2-[(4-bromo-2-fluorophenyl)methyl]phthalazin-1-one is O=c1c2ccccc2cnn1Cc1ccc(Br)cc1F.
What is the InChIKey of 2-[(4-bromo-2-fluorophenyl)methyl]phthalazin-1-one?
The InChIKey is BNICXKFXIBQVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrFN2O/c16-12-6-5-11(14(17)7-12)9-19-15(20)13-4-2-1-3-10(13)8-18-19/h1-8H,9H2.
What are the key properties of 2-[(4-bromo-2-fluorophenyl)methyl]phthalazin-1-one?
2-[(4-bromo-2-fluorophenyl)methyl]phthalazin-1-one has a molecular weight of 333.16 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-fluorophenyl)methyl]phthalazin-1-one is sourced from PubChem (CID 9369161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).