4-acetyl-6,7-difluoro-2H-phthalazin-1-one

C10H6F2N2O2 — CID 169279036

IUPAC4-acetyl-6,7-difluoro-2H-phthalazin-1-one
SMILESCC(=O)c1n[nH]c(=O)c2cc(F)c(F)cc12
InChIInChI=1S/C10H6F2N2O2/c1-4(15)9-5-2-7(11)8(12)3-6(5)10(16)14-13-9/h2-3H,1H3,(H,14,16)
InChIKeyVEGDTERMZFNIEK-UHFFFAOYSA-N
MW224.17 g/mol
LogP1.40
Rot. Bonds1

About 4-acetyl-6,7-difluoro-2H-phthalazin-1-one

4-acetyl-6,7-difluoro-2H-phthalazin-1-one (PubChem CID 169279036) has the molecular formula C10H6F2N2O2 and a molecular weight of 224.17 g/mol. Its IUPAC name is 4-acetyl-6,7-difluoro-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-acetyl-6,7-difluoro-2H-phthalazin-1-one
PubChem CID169279036
Molecular FormulaC10H6F2N2O2
Molecular Weight224.17 g/mol
Exact Mass224.04
IUPAC Name4-acetyl-6,7-difluoro-2H-phthalazin-1-one
SMILESCC(=O)c1n[nH]c(=O)c2cc(F)c(F)cc12
InChIInChI=1S/C10H6F2N2O2/c1-4(15)9-5-2-7(11)8(12)3-6(5)10(16)14-13-9/h2-3H,1H3,(H,14,16)
InChIKeyVEGDTERMZFNIEK-UHFFFAOYSA-N
XLogP1.40
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.17
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-fluoro-4-prop-1-en-2-yl-2H-phthalazin-1-one
CID 175783636
(6,7-difluoro-4-oxo-3H-phthalazin-1-yl) trifluoromethanesulfonate
CID 169279000
3-acetyl-6-fluoro-1H-cinnolin-4-one
CID 39733177
6,7-difluoro-4-oxo-1H-cinnoline-3-carboxylic acid
CID 112757336
7-methyl-4-oxo-3H-phthalazine-1-carboxylic acid
CID 156651039
N-[1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-N-methylbenzamide
CID 169279197
1-(1H-indazol-3-yl)ethanone
CID 15684169
4-(difluoromethyl)-N-[(1S)-1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-3,5-difluoro-N-methylbenzamide
CID 169279170
4-(4-bromo-5-methylthiophen-2-yl)-6,7-difluoro-2H-phthalazin-1-one
CID 102829028
1-(5,6,7-trifluoroisoquinolin-1-yl)ethanone
CID 82576140
4-bromo-N-[(1S)-1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-N-methylbenzamide
CID 169279209
N-(4-fluoro-2-methylphenyl)-4-oxo-3H-phthalazine-1-carboxamide
CID 18076741

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-6,7-difluoro-2H-phthalazin-1-one?
The IUPAC name of 4-acetyl-6,7-difluoro-2H-phthalazin-1-one (CID 169279036) is 4-acetyl-6,7-difluoro-2H-phthalazin-1-one.
What is the SMILES notation for 4-acetyl-6,7-difluoro-2H-phthalazin-1-one?
The canonical SMILES for 4-acetyl-6,7-difluoro-2H-phthalazin-1-one is CC(=O)c1n[nH]c(=O)c2cc(F)c(F)cc12.
What is the InChIKey of 4-acetyl-6,7-difluoro-2H-phthalazin-1-one?
The InChIKey is VEGDTERMZFNIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F2N2O2/c1-4(15)9-5-2-7(11)8(12)3-6(5)10(16)14-13-9/h2-3H,1H3,(H,14,16).
What are the key properties of 4-acetyl-6,7-difluoro-2H-phthalazin-1-one?
4-acetyl-6,7-difluoro-2H-phthalazin-1-one has a molecular weight of 224.17 g/mol, XLogP of 1.40, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-6,7-difluoro-2H-phthalazin-1-one is sourced from PubChem (CID 169279036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).