2-[(3,4-difluorophenyl)methyl]-6,7-dihydroxy-3H-isoindol-1-one

C15H11F2NO3 — CID 45268865

IUPAC2-[(3,4-difluorophenyl)methyl]-6,7-dihydroxy-3H-isoindol-1-one
SMILESO=C1c2c(ccc(O)c2O)CN1Cc1ccc(F)c(F)c1
InChIInChI=1S/C15H11F2NO3/c16-10-3-1-8(5-11(10)17)6-18-7-9-2-4-12(19)14(20)13(9)15(18)21/h1-5,19-20H,6-7H2
InChIKeySCCJHGWOIZMURL-UHFFFAOYSA-N
MW291.25 g/mol
LogP2.53
Rot. Bonds2

About 2-[(3,4-difluorophenyl)methyl]-6,7-dihydroxy-3H-isoindol-1-one

2-[(3,4-difluorophenyl)methyl]-6,7-dihydroxy-3H-isoindol-1-one (PubChem CID 45268865) has the molecular formula C15H11F2NO3 and a molecular weight of 291.25 g/mol. Its IUPAC name is 2-[(3,4-difluorophenyl)methyl]-6,7-dihydroxy-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(3,4-difluorophenyl)methyl]-6,7-dihydroxy-3H-isoindol-1-one
PubChem CID45268865
Molecular FormulaC15H11F2NO3
Molecular Weight291.25 g/mol
Exact Mass291.07
IUPAC Name2-[(3,4-difluorophenyl)methyl]-6,7-dihydroxy-3H-isoindol-1-one
SMILESO=C1c2c(ccc(O)c2O)CN1Cc1ccc(F)c(F)c1
InChIInChI=1S/C15H11F2NO3/c16-10-3-1-8(5-11(10)17)6-18-7-9-2-4-12(19)14(20)13(9)15(18)21/h1-5,19-20H,6-7H2
InChIKeySCCJHGWOIZMURL-UHFFFAOYSA-N
XLogP2.53
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.25
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(3,4-difluorophenyl)methyl]-6,7-dihydroxy-3H-isoindol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3-Chloranyl-4-Fluoranyl-Phenyl)methyl]-6,7-Bis(Oxidanyl)isoindol-1-One
CID 24774366
2-(3-chloro-4-fluorobenzyl)-4,5-dihydroxy-1H-isoindole-1,3(2H)-dione
CID 25196811
2-(3-Chloro-2-Fluorobenzyl)-6,7-Dihydroxy-2,3-Dihydro-1h-Isoindol-1-One
CID 44189323
2-(3-Chloro-2-Fluorobenzyl)-4,5-Dihydroxy-1h-Isoindole-1,3(2h)-Dione
CID 45273166
2-[(4-Fluorophenyl)methyl]-6,7-dihydroxy-isoindolin-1-one
CID 16733372
2-[(4-Fluorophenyl)methyl]-4,5-dihydroxy-isoindoline-1,3-dione
CID 16733532
2-(6,7-Dihydroxy-1-oxo-isoindolin-2-yl)-5,6-dihydroxy-isoindoline-1,3-dione
CID 24773887
2-Benzyl-6,7-dihydroxy-isoindolin-1-one
CID 24773965
6,7-Dihydroxy-2-(1-naphthylmethyl)isoindolin-1-one
CID 24773966
2-(6,7-Dihydroxy-1-oxo-isoindolin-2-yl)-4,5-dihydroxy-isoindoline-1,3-dione
CID 24774289
2-[(3-Fluorophenyl)methyl]-4,5-dihydroxy-isoindoline-1,3-dione
CID 24882340
4,5-Dihydroxy-2-(1-naphthylmethyl)isoindoline-1,3-dione
CID 25196810

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-difluorophenyl)methyl]-6,7-dihydroxy-3H-isoindol-1-one?
The IUPAC name of 2-[(3,4-difluorophenyl)methyl]-6,7-dihydroxy-3H-isoindol-1-one (CID 45268865) is 2-[(3,4-difluorophenyl)methyl]-6,7-dihydroxy-3H-isoindol-1-one.
What is the SMILES notation for 2-[(3,4-difluorophenyl)methyl]-6,7-dihydroxy-3H-isoindol-1-one?
The canonical SMILES for 2-[(3,4-difluorophenyl)methyl]-6,7-dihydroxy-3H-isoindol-1-one is O=C1c2c(ccc(O)c2O)CN1Cc1ccc(F)c(F)c1.
What is the InChIKey of 2-[(3,4-difluorophenyl)methyl]-6,7-dihydroxy-3H-isoindol-1-one?
The InChIKey is SCCJHGWOIZMURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2NO3/c16-10-3-1-8(5-11(10)17)6-18-7-9-2-4-12(19)14(20)13(9)15(18)21/h1-5,19-20H,6-7H2.
What are the key properties of 2-[(3,4-difluorophenyl)methyl]-6,7-dihydroxy-3H-isoindol-1-one?
2-[(3,4-difluorophenyl)methyl]-6,7-dihydroxy-3H-isoindol-1-one has a molecular weight of 291.25 g/mol, XLogP of 2.53, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-difluorophenyl)methyl]-6,7-dihydroxy-3H-isoindol-1-one is sourced from PubChem (CID 45268865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).