4,4-difluoro-3-hydroxy-6-iodo-2,3-dihydroisoquinolin-1-one

C9H6F2INO2 — CID 169092784

IUPAC4,4-difluoro-3-hydroxy-6-iodo-2,3-dihydroisoquinolin-1-one
SMILESO=C1NC(O)C(F)(F)c2cc(I)ccc21
InChIInChI=1S/C9H6F2INO2/c10-9(11)6-3-4(12)1-2-5(6)7(14)13-8(9)15/h1-3,8,15H,(H,13,14)
InChIKeyANGDCXNXIDXWHA-UHFFFAOYSA-N
MW325.05 g/mol
LogP1.44
Rot. Bonds

About 4,4-difluoro-3-hydroxy-6-iodo-2,3-dihydroisoquinolin-1-one

4,4-difluoro-3-hydroxy-6-iodo-2,3-dihydroisoquinolin-1-one (PubChem CID 169092784) has the molecular formula C9H6F2INO2 and a molecular weight of 325.05 g/mol. Its IUPAC name is 4,4-difluoro-3-hydroxy-6-iodo-2,3-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name4,4-difluoro-3-hydroxy-6-iodo-2,3-dihydroisoquinolin-1-one
PubChem CID169092784
Molecular FormulaC9H6F2INO2
Molecular Weight325.05 g/mol
Exact Mass324.94
IUPAC Name4,4-difluoro-3-hydroxy-6-iodo-2,3-dihydroisoquinolin-1-one
SMILESO=C1NC(O)C(F)(F)c2cc(I)ccc21
InChIInChI=1S/C9H6F2INO2/c10-9(11)6-3-4(12)1-2-5(6)7(14)13-8(9)15/h1-3,8,15H,(H,13,14)
InChIKeyANGDCXNXIDXWHA-UHFFFAOYSA-N
XLogP1.44
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.05
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(Hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-1-one
CID 130015714
4,4-Difluoro-3-methoxy-2,3-dihydroisoquinolin-1-one
CID 162402670
2-[(E)-3-(2-fluorophenyl)prop-2-enyl]-3-hydroxy-3,4-dihydroisoquinolin-1-one
CID 89304465
2-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3-hydroxy-3,4-dihydroisoquinolin-1-one
CID 89304466
2-[(E)-3-(3-fluorophenyl)prop-2-enyl]-3-hydroxy-3,4-dihydroisoquinolin-1-one
CID 89304486
4-fluoro-3-methoxy-3,4-dihydro-2H-isoquinolin-1-one
CID 146987078
7-bromo-4-fluoro-3-hydroxy-3,4-dihydro-2H-isoquinolin-1-one
CID 153293849
7-Bromo-4,4-difluoro-3-hydroxy-2,3-dihydroisoquinolin-1-one
CID 162608542
6-Bromo-4,4-difluoro-3-hydroxy-2,3-dihydroisoquinolin-1-one
CID 166092514
4,4-Difluoro-3-hydroxy-6-propan-2-yl-2,3-dihydroisoquinolin-1-one
CID 169092771
6-Ethyl-4,4-difluoro-3-hydroxy-2,3-dihydroisoquinolin-1-one
CID 169092772
6-(Chloromethyl)-4,4-difluoro-3-hydroxy-2,3-dihydroisoquinolin-1-one
CID 169092773

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-3-hydroxy-6-iodo-2,3-dihydroisoquinolin-1-one?
The IUPAC name of 4,4-difluoro-3-hydroxy-6-iodo-2,3-dihydroisoquinolin-1-one (CID 169092784) is 4,4-difluoro-3-hydroxy-6-iodo-2,3-dihydroisoquinolin-1-one.
What is the SMILES notation for 4,4-difluoro-3-hydroxy-6-iodo-2,3-dihydroisoquinolin-1-one?
The canonical SMILES for 4,4-difluoro-3-hydroxy-6-iodo-2,3-dihydroisoquinolin-1-one is O=C1NC(O)C(F)(F)c2cc(I)ccc21.
What is the InChIKey of 4,4-difluoro-3-hydroxy-6-iodo-2,3-dihydroisoquinolin-1-one?
The InChIKey is ANGDCXNXIDXWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F2INO2/c10-9(11)6-3-4(12)1-2-5(6)7(14)13-8(9)15/h1-3,8,15H,(H,13,14).
What are the key properties of 4,4-difluoro-3-hydroxy-6-iodo-2,3-dihydroisoquinolin-1-one?
4,4-difluoro-3-hydroxy-6-iodo-2,3-dihydroisoquinolin-1-one has a molecular weight of 325.05 g/mol, XLogP of 1.44, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-3-hydroxy-6-iodo-2,3-dihydroisoquinolin-1-one is sourced from PubChem (CID 169092784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).