6-bromo-3-chloro-4-fluoro-7,8-dihydro-6H-isoquinolin-5-one

C9H6BrClFNO — CID 138978959

IUPAC6-bromo-3-chloro-4-fluoro-7,8-dihydro-6H-isoquinolin-5-one
SMILESO=C1c2c(cnc(Cl)c2F)CCC1Br
InChIInChI=1S/C9H6BrClFNO/c10-5-2-1-4-3-13-9(11)7(12)6(4)8(5)14/h3,5H,1-2H2
InChIKeyQMYIIGYQZQACSR-UHFFFAOYSA-N
MW278.51 g/mol
LogP2.77
Rot. Bonds

About 6-bromo-3-chloro-4-fluoro-7,8-dihydro-6H-isoquinolin-5-one

6-bromo-3-chloro-4-fluoro-7,8-dihydro-6H-isoquinolin-5-one (PubChem CID 138978959) has the molecular formula C9H6BrClFNO and a molecular weight of 278.51 g/mol. Its IUPAC name is 6-bromo-3-chloro-4-fluoro-7,8-dihydro-6H-isoquinolin-5-one.

Molecular Properties

Compound Name6-bromo-3-chloro-4-fluoro-7,8-dihydro-6H-isoquinolin-5-one
PubChem CID138978959
Molecular FormulaC9H6BrClFNO
Molecular Weight278.51 g/mol
Exact Mass276.93
IUPAC Name6-bromo-3-chloro-4-fluoro-7,8-dihydro-6H-isoquinolin-5-one
SMILESO=C1c2c(cnc(Cl)c2F)CCC1Br
InChIInChI=1S/C9H6BrClFNO/c10-5-2-1-4-3-13-9(11)7(12)6(4)8(5)14/h3,5H,1-2H2
InChIKeyQMYIIGYQZQACSR-UHFFFAOYSA-N
XLogP2.77
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.51
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-chloro-4-fluoro-7,8-dihydro-6H-isoquinolin-5-one?
The IUPAC name of 6-bromo-3-chloro-4-fluoro-7,8-dihydro-6H-isoquinolin-5-one (CID 138978959) is 6-bromo-3-chloro-4-fluoro-7,8-dihydro-6H-isoquinolin-5-one.
What is the SMILES notation for 6-bromo-3-chloro-4-fluoro-7,8-dihydro-6H-isoquinolin-5-one?
The canonical SMILES for 6-bromo-3-chloro-4-fluoro-7,8-dihydro-6H-isoquinolin-5-one is O=C1c2c(cnc(Cl)c2F)CCC1Br.
What is the InChIKey of 6-bromo-3-chloro-4-fluoro-7,8-dihydro-6H-isoquinolin-5-one?
The InChIKey is QMYIIGYQZQACSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrClFNO/c10-5-2-1-4-3-13-9(11)7(12)6(4)8(5)14/h3,5H,1-2H2.
What are the key properties of 6-bromo-3-chloro-4-fluoro-7,8-dihydro-6H-isoquinolin-5-one?
6-bromo-3-chloro-4-fluoro-7,8-dihydro-6H-isoquinolin-5-one has a molecular weight of 278.51 g/mol, XLogP of 2.77, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-chloro-4-fluoro-7,8-dihydro-6H-isoquinolin-5-one is sourced from PubChem (CID 138978959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).