6-(chloromethyl)-4,4-difluoro-3-hydroxy-2,3-dihydroisoquinolin-1-one

C10H8ClF2NO2 — CID 169092773

IUPAC6-(chloromethyl)-4,4-difluoro-3-hydroxy-2,3-dihydroisoquinolin-1-one
SMILESO=C1NC(O)C(F)(F)c2cc(CCl)ccc21
InChIInChI=1S/C10H8ClF2NO2/c11-4-5-1-2-6-7(3-5)10(12,13)9(16)14-8(6)15/h1-3,9,16H,4H2,(H,14,15)
InChIKeyNRXLWVURZGAFMQ-UHFFFAOYSA-N
MW247.63 g/mol
LogP1.58
Rot. Bonds1

About 6-(chloromethyl)-4,4-difluoro-3-hydroxy-2,3-dihydroisoquinolin-1-one

6-(chloromethyl)-4,4-difluoro-3-hydroxy-2,3-dihydroisoquinolin-1-one (PubChem CID 169092773) has the molecular formula C10H8ClF2NO2 and a molecular weight of 247.63 g/mol. Its IUPAC name is 6-(chloromethyl)-4,4-difluoro-3-hydroxy-2,3-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-(chloromethyl)-4,4-difluoro-3-hydroxy-2,3-dihydroisoquinolin-1-one
PubChem CID169092773
Molecular FormulaC10H8ClF2NO2
Molecular Weight247.63 g/mol
Exact Mass247.02
IUPAC Name6-(chloromethyl)-4,4-difluoro-3-hydroxy-2,3-dihydroisoquinolin-1-one
SMILESO=C1NC(O)C(F)(F)c2cc(CCl)ccc21
InChIInChI=1S/C10H8ClF2NO2/c11-4-5-1-2-6-7(3-5)10(12,13)9(16)14-8(6)15/h1-3,9,16H,4H2,(H,14,15)
InChIKeyNRXLWVURZGAFMQ-UHFFFAOYSA-N
XLogP1.58
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.63
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(chloromethyl)-4,4-difluoro-3-hydroxy-2,3-dihydroisoquinolin-1-one?
The IUPAC name of 6-(chloromethyl)-4,4-difluoro-3-hydroxy-2,3-dihydroisoquinolin-1-one (CID 169092773) is 6-(chloromethyl)-4,4-difluoro-3-hydroxy-2,3-dihydroisoquinolin-1-one.
What is the SMILES notation for 6-(chloromethyl)-4,4-difluoro-3-hydroxy-2,3-dihydroisoquinolin-1-one?
The canonical SMILES for 6-(chloromethyl)-4,4-difluoro-3-hydroxy-2,3-dihydroisoquinolin-1-one is O=C1NC(O)C(F)(F)c2cc(CCl)ccc21.
What is the InChIKey of 6-(chloromethyl)-4,4-difluoro-3-hydroxy-2,3-dihydroisoquinolin-1-one?
The InChIKey is NRXLWVURZGAFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF2NO2/c11-4-5-1-2-6-7(3-5)10(12,13)9(16)14-8(6)15/h1-3,9,16H,4H2,(H,14,15).
What are the key properties of 6-(chloromethyl)-4,4-difluoro-3-hydroxy-2,3-dihydroisoquinolin-1-one?
6-(chloromethyl)-4,4-difluoro-3-hydroxy-2,3-dihydroisoquinolin-1-one has a molecular weight of 247.63 g/mol, XLogP of 1.58, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(chloromethyl)-4,4-difluoro-3-hydroxy-2,3-dihydroisoquinolin-1-one is sourced from PubChem (CID 169092773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).