2-[(2-chloro-6-fluorophenyl)methyl]-4,5-dihydroxy-3H-isoindol-1-one

C15H11ClFNO3 — CID 25196466

IUPAC2-[(2-chloro-6-fluorophenyl)methyl]-4,5-dihydroxy-3H-isoindol-1-one
SMILESO=C1c2ccc(O)c(O)c2CN1Cc1c(F)cccc1Cl
InChIInChI=1S/C15H11ClFNO3/c16-11-2-1-3-12(17)10(11)7-18-6-9-8(15(18)21)4-5-13(19)14(9)20/h1-5,19-20H,6-7H2
InChIKeyWAJFAKYESYBSSL-UHFFFAOYSA-N
MW307.71 g/mol
LogP3.05
Rot. Bonds2

About 2-[(2-chloro-6-fluorophenyl)methyl]-4,5-dihydroxy-3H-isoindol-1-one

2-[(2-chloro-6-fluorophenyl)methyl]-4,5-dihydroxy-3H-isoindol-1-one (PubChem CID 25196466) has the molecular formula C15H11ClFNO3 and a molecular weight of 307.71 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methyl]-4,5-dihydroxy-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methyl]-4,5-dihydroxy-3H-isoindol-1-one
PubChem CID25196466
Molecular FormulaC15H11ClFNO3
Molecular Weight307.71 g/mol
Exact Mass307.04
IUPAC Name2-[(2-chloro-6-fluorophenyl)methyl]-4,5-dihydroxy-3H-isoindol-1-one
SMILESO=C1c2ccc(O)c(O)c2CN1Cc1c(F)cccc1Cl
InChIInChI=1S/C15H11ClFNO3/c16-11-2-1-3-12(17)10(11)7-18-6-9-8(15(18)21)4-5-13(19)14(9)20/h1-5,19-20H,6-7H2
InChIKeyWAJFAKYESYBSSL-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': 'mannich_A(296)', 'substructure': 'N/A'}, {'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-[(2-chloro-6-fluorophenyl)methyl]-4,5-dihydroxy-3H-isoindol-1-one?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl]-4,5-dihydroxy-3H-isoindol-1-one (CID 25196466) is 2-[(2-chloro-6-fluorophenyl)methyl]-4,5-dihydroxy-3H-isoindol-1-one.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methyl]-4,5-dihydroxy-3H-isoindol-1-one?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methyl]-4,5-dihydroxy-3H-isoindol-1-one is O=C1c2ccc(O)c(O)c2CN1Cc1c(F)cccc1Cl.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methyl]-4,5-dihydroxy-3H-isoindol-1-one?
The InChIKey is WAJFAKYESYBSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFNO3/c16-11-2-1-3-12(17)10(11)7-18-6-9-8(15(18)21)4-5-13(19)14(9)20/h1-5,19-20H,6-7H2.
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methyl]-4,5-dihydroxy-3H-isoindol-1-one?
2-[(2-chloro-6-fluorophenyl)methyl]-4,5-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-[(2-chloro-6-fluorophenyl)methyl]-4,5-dihydroxy-3H-isoindol-1-one is sourced from PubChem (CID 25196466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).