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

C15H11ClFNO3 — CID 24774366

IUPAC2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-3H-isoindol-1-one
SMILESO=C1c2c(ccc(O)c2O)CN1Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C15H11ClFNO3/c16-10-5-8(1-3-11(10)17)6-18-7-9-2-4-12(19)14(20)13(9)15(18)21/h1-5,19-20H,6-7H2
InChIKeyHBQNDWWKBFCHMH-UHFFFAOYSA-N
MW307.71 g/mol
LogP3.05
Rot. Bonds2

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

2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-3H-isoindol-1-one (PubChem CID 24774366) has the molecular formula C15H11ClFNO3 and a molecular weight of 307.71 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-3H-isoindol-1-one
PubChem CID24774366
Molecular FormulaC15H11ClFNO3
Molecular Weight307.71 g/mol
Exact Mass307.04
IUPAC Name2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-3H-isoindol-1-one
SMILESO=C1c2c(ccc(O)c2O)CN1Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C15H11ClFNO3/c16-10-5-8(1-3-11(10)17)6-18-7-9-2-4-12(19)14(20)13(9)15(18)21/h1-5,19-20H,6-7H2
InChIKeyHBQNDWWKBFCHMH-UHFFFAOYSA-N
XLogP3.05
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.71
LogP ≤ 53.05
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-3H-isoindol-1-one?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-3H-isoindol-1-one (CID 24774366) is 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-3H-isoindol-1-one.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-3H-isoindol-1-one?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-3H-isoindol-1-one is O=C1c2c(ccc(O)c2O)CN1Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-3H-isoindol-1-one?
The InChIKey is HBQNDWWKBFCHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFNO3/c16-10-5-8(1-3-11(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-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-3H-isoindol-1-one?
2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-3H-isoindol-1-one has a molecular weight of 307.71 g/mol, XLogP of 3.05, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-3H-isoindol-1-one is sourced from PubChem (CID 24774366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).