6-bromo-7-fluoro-4H-isoquinoline-1,3-dione

C9H5BrFNO2 — CID 167531464

IUPAC6-bromo-7-fluoro-4H-isoquinoline-1,3-dione
SMILESO=C1Cc2cc(Br)c(F)cc2C(=O)N1
InChIInChI=1S/C9H5BrFNO2/c10-6-1-4-2-8(13)12-9(14)5(4)3-7(6)11/h1,3H,2H2,(H,12,13,14)
InChIKeyJAGKGBRPJSVDIS-UHFFFAOYSA-N
MW258.05 g/mol
LogP1.40
Rot. Bonds

About 6-bromo-7-fluoro-4H-isoquinoline-1,3-dione

6-bromo-7-fluoro-4H-isoquinoline-1,3-dione (PubChem CID 167531464) has the molecular formula C9H5BrFNO2 and a molecular weight of 258.05 g/mol. Its IUPAC name is 6-bromo-7-fluoro-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-bromo-7-fluoro-4H-isoquinoline-1,3-dione
PubChem CID167531464
Molecular FormulaC9H5BrFNO2
Molecular Weight258.05 g/mol
Exact Mass256.95
IUPAC Name6-bromo-7-fluoro-4H-isoquinoline-1,3-dione
SMILESO=C1Cc2cc(Br)c(F)cc2C(=O)N1
InChIInChI=1S/C9H5BrFNO2/c10-6-1-4-2-8(13)12-9(14)5(4)3-7(6)11/h1,3H,2H2,(H,12,13,14)
InChIKeyJAGKGBRPJSVDIS-UHFFFAOYSA-N
XLogP1.40
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.05
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-fluoro-4H-isoquinoline-1,3-dione?
The IUPAC name of 6-bromo-7-fluoro-4H-isoquinoline-1,3-dione (CID 167531464) is 6-bromo-7-fluoro-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 6-bromo-7-fluoro-4H-isoquinoline-1,3-dione?
The canonical SMILES for 6-bromo-7-fluoro-4H-isoquinoline-1,3-dione is O=C1Cc2cc(Br)c(F)cc2C(=O)N1.
What is the InChIKey of 6-bromo-7-fluoro-4H-isoquinoline-1,3-dione?
The InChIKey is JAGKGBRPJSVDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrFNO2/c10-6-1-4-2-8(13)12-9(14)5(4)3-7(6)11/h1,3H,2H2,(H,12,13,14).
What are the key properties of 6-bromo-7-fluoro-4H-isoquinoline-1,3-dione?
6-bromo-7-fluoro-4H-isoquinoline-1,3-dione has a molecular weight of 258.05 g/mol, XLogP of 1.40, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-fluoro-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 167531464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).