6-(3,4-difluorophenyl)-2-hydroxy-4H-isoquinoline-1,3-dione

C15H9F2NO3 — CID 57397169

IUPAC6-(3,4-difluorophenyl)-2-hydroxy-4H-isoquinoline-1,3-dione
SMILESO=C1Cc2cc(-c3ccc(F)c(F)c3)ccc2C(=O)N1O
InChIInChI=1S/C15H9F2NO3/c16-12-4-2-9(6-13(12)17)8-1-3-11-10(5-8)7-14(19)18(21)15(11)20/h1-6,21H,7H2
InChIKeyFEEXTHCOBDNZOR-UHFFFAOYSA-N
MW289.24 g/mol
LogP2.55
Rot. Bonds1

About 6-(3,4-difluorophenyl)-2-hydroxy-4H-isoquinoline-1,3-dione

6-(3,4-difluorophenyl)-2-hydroxy-4H-isoquinoline-1,3-dione (PubChem CID 57397169) has the molecular formula C15H9F2NO3 and a molecular weight of 289.24 g/mol. Its IUPAC name is 6-(3,4-difluorophenyl)-2-hydroxy-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-(3,4-difluorophenyl)-2-hydroxy-4H-isoquinoline-1,3-dione
PubChem CID57397169
Molecular FormulaC15H9F2NO3
Molecular Weight289.24 g/mol
Exact Mass289.06
IUPAC Name6-(3,4-difluorophenyl)-2-hydroxy-4H-isoquinoline-1,3-dione
SMILESO=C1Cc2cc(-c3ccc(F)c(F)c3)ccc2C(=O)N1O
InChIInChI=1S/C15H9F2NO3/c16-12-4-2-9(6-13(12)17)8-1-3-11-10(5-8)7-14(19)18(21)15(11)20/h1-6,21H,7H2
InChIKeyFEEXTHCOBDNZOR-UHFFFAOYSA-N
XLogP2.55
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.24
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-difluorophenyl)-2-hydroxy-4H-isoquinoline-1,3-dione?
The IUPAC name of 6-(3,4-difluorophenyl)-2-hydroxy-4H-isoquinoline-1,3-dione (CID 57397169) is 6-(3,4-difluorophenyl)-2-hydroxy-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 6-(3,4-difluorophenyl)-2-hydroxy-4H-isoquinoline-1,3-dione?
The canonical SMILES for 6-(3,4-difluorophenyl)-2-hydroxy-4H-isoquinoline-1,3-dione is O=C1Cc2cc(-c3ccc(F)c(F)c3)ccc2C(=O)N1O.
What is the InChIKey of 6-(3,4-difluorophenyl)-2-hydroxy-4H-isoquinoline-1,3-dione?
The InChIKey is FEEXTHCOBDNZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F2NO3/c16-12-4-2-9(6-13(12)17)8-1-3-11-10(5-8)7-14(19)18(21)15(11)20/h1-6,21H,7H2.
What are the key properties of 6-(3,4-difluorophenyl)-2-hydroxy-4H-isoquinoline-1,3-dione?
6-(3,4-difluorophenyl)-2-hydroxy-4H-isoquinoline-1,3-dione has a molecular weight of 289.24 g/mol, XLogP of 2.55, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-difluorophenyl)-2-hydroxy-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 57397169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).