2-[(2,3-difluorophenyl)methyl]-4,5-dihydroxyisoindole-1,3-dione

C15H9F2NO4 — CID 25197040

IUPAC2-[(2,3-difluorophenyl)methyl]-4,5-dihydroxyisoindole-1,3-dione
SMILESO=C1c2ccc(O)c(O)c2C(=O)N1Cc1cccc(F)c1F
InChIInChI=1S/C15H9F2NO4/c16-9-3-1-2-7(12(9)17)6-18-14(21)8-4-5-10(19)13(20)11(8)15(18)22/h1-5,19-20H,6H2
InChIKeyXONHUDSWPIVNPO-UHFFFAOYSA-N
MW305.24 g/mol
LogP2.17
Rot. Bonds2

About 2-[(2,3-difluorophenyl)methyl]-4,5-dihydroxyisoindole-1,3-dione

2-[(2,3-difluorophenyl)methyl]-4,5-dihydroxyisoindole-1,3-dione (PubChem CID 25197040) has the molecular formula C15H9F2NO4 and a molecular weight of 305.24 g/mol. Its IUPAC name is 2-[(2,3-difluorophenyl)methyl]-4,5-dihydroxyisoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2,3-difluorophenyl)methyl]-4,5-dihydroxyisoindole-1,3-dione
PubChem CID25197040
Molecular FormulaC15H9F2NO4
Molecular Weight305.24 g/mol
Exact Mass305.05
IUPAC Name2-[(2,3-difluorophenyl)methyl]-4,5-dihydroxyisoindole-1,3-dione
SMILESO=C1c2ccc(O)c(O)c2C(=O)N1Cc1cccc(F)c1F
InChIInChI=1S/C15H9F2NO4/c16-9-3-1-2-7(12(9)17)6-18-14(21)8-4-5-10(19)13(20)11(8)15(18)22/h1-5,19-20H,6H2
InChIKeyXONHUDSWPIVNPO-UHFFFAOYSA-N
XLogP2.17
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.24
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-difluorophenyl)methyl]-4,5-dihydroxyisoindole-1,3-dione?
The IUPAC name of 2-[(2,3-difluorophenyl)methyl]-4,5-dihydroxyisoindole-1,3-dione (CID 25197040) is 2-[(2,3-difluorophenyl)methyl]-4,5-dihydroxyisoindole-1,3-dione.
What is the SMILES notation for 2-[(2,3-difluorophenyl)methyl]-4,5-dihydroxyisoindole-1,3-dione?
The canonical SMILES for 2-[(2,3-difluorophenyl)methyl]-4,5-dihydroxyisoindole-1,3-dione is O=C1c2ccc(O)c(O)c2C(=O)N1Cc1cccc(F)c1F.
What is the InChIKey of 2-[(2,3-difluorophenyl)methyl]-4,5-dihydroxyisoindole-1,3-dione?
The InChIKey is XONHUDSWPIVNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F2NO4/c16-9-3-1-2-7(12(9)17)6-18-14(21)8-4-5-10(19)13(20)11(8)15(18)22/h1-5,19-20H,6H2.
What are the key properties of 2-[(2,3-difluorophenyl)methyl]-4,5-dihydroxyisoindole-1,3-dione?
2-[(2,3-difluorophenyl)methyl]-4,5-dihydroxyisoindole-1,3-dione has a molecular weight of 305.24 g/mol, XLogP of 2.17, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-difluorophenyl)methyl]-4,5-dihydroxyisoindole-1,3-dione is sourced from PubChem (CID 25197040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).