5,8-difluoro-4-pyridin-2-yl-2H-phthalazin-1-one

C13H7F2N3O — CID 18399546

IUPAC5,8-difluoro-4-pyridin-2-yl-2H-phthalazin-1-one
SMILESO=c1[nH]nc(-c2ccccn2)c2c(F)ccc(F)c12
InChIInChI=1S/C13H7F2N3O/c14-7-4-5-8(15)11-10(7)12(17-18-13(11)19)9-3-1-2-6-16-9/h1-6H,(H,18,19)
InChIKeyWIGSTJOMZURZEM-UHFFFAOYSA-N
MW259.22 g/mol
LogP2.26
Rot. Bonds1

About 5,8-difluoro-4-pyridin-2-yl-2H-phthalazin-1-one

5,8-difluoro-4-pyridin-2-yl-2H-phthalazin-1-one (PubChem CID 18399546) has the molecular formula C13H7F2N3O and a molecular weight of 259.22 g/mol. Its IUPAC name is 5,8-difluoro-4-pyridin-2-yl-2H-phthalazin-1-one.

Molecular Properties

Compound Name5,8-difluoro-4-pyridin-2-yl-2H-phthalazin-1-one
PubChem CID18399546
Molecular FormulaC13H7F2N3O
Molecular Weight259.22 g/mol
Exact Mass259.06
IUPAC Name5,8-difluoro-4-pyridin-2-yl-2H-phthalazin-1-one
SMILESO=c1[nH]nc(-c2ccccn2)c2c(F)ccc(F)c12
InChIInChI=1S/C13H7F2N3O/c14-7-4-5-8(15)11-10(7)12(17-18-13(11)19)9-3-1-2-6-16-9/h1-6H,(H,18,19)
InChIKeyWIGSTJOMZURZEM-UHFFFAOYSA-N
XLogP2.26
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.22
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,8-difluoro-4-pyridin-2-yl-2H-phthalazin-1-one?
The IUPAC name of 5,8-difluoro-4-pyridin-2-yl-2H-phthalazin-1-one (CID 18399546) is 5,8-difluoro-4-pyridin-2-yl-2H-phthalazin-1-one.
What is the SMILES notation for 5,8-difluoro-4-pyridin-2-yl-2H-phthalazin-1-one?
The canonical SMILES for 5,8-difluoro-4-pyridin-2-yl-2H-phthalazin-1-one is O=c1[nH]nc(-c2ccccn2)c2c(F)ccc(F)c12.
What is the InChIKey of 5,8-difluoro-4-pyridin-2-yl-2H-phthalazin-1-one?
The InChIKey is WIGSTJOMZURZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F2N3O/c14-7-4-5-8(15)11-10(7)12(17-18-13(11)19)9-3-1-2-6-16-9/h1-6H,(H,18,19).
What are the key properties of 5,8-difluoro-4-pyridin-2-yl-2H-phthalazin-1-one?
5,8-difluoro-4-pyridin-2-yl-2H-phthalazin-1-one has a molecular weight of 259.22 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-difluoro-4-pyridin-2-yl-2H-phthalazin-1-one is sourced from PubChem (CID 18399546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).