6-bromo-5-fluoro-3-methyl-3,4-dihydroisochromen-1-one

C10H8BrFO2 — CID 78059997

IUPAC6-bromo-5-fluoro-3-methyl-3,4-dihydroisochromen-1-one
SMILESCC1Cc2c(ccc(Br)c2F)C(=O)O1
InChIInChI=1S/C10H8BrFO2/c1-5-4-7-6(10(13)14-5)2-3-8(11)9(7)12/h2-3,5H,4H2,1H3
InChIKeyRDOQBIJQYABAMV-UHFFFAOYSA-N
MW259.07 g/mol
LogP2.69
Rot. Bonds

About 6-bromo-5-fluoro-3-methyl-3,4-dihydroisochromen-1-one

6-bromo-5-fluoro-3-methyl-3,4-dihydroisochromen-1-one (PubChem CID 78059997) has the molecular formula C10H8BrFO2 and a molecular weight of 259.07 g/mol. Its IUPAC name is 6-bromo-5-fluoro-3-methyl-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name6-bromo-5-fluoro-3-methyl-3,4-dihydroisochromen-1-one
PubChem CID78059997
Molecular FormulaC10H8BrFO2
Molecular Weight259.07 g/mol
Exact Mass257.97
IUPAC Name6-bromo-5-fluoro-3-methyl-3,4-dihydroisochromen-1-one
SMILESCC1Cc2c(ccc(Br)c2F)C(=O)O1
InChIInChI=1S/C10H8BrFO2/c1-5-4-7-6(10(13)14-5)2-3-8(11)9(7)12/h2-3,5H,4H2,1H3
InChIKeyRDOQBIJQYABAMV-UHFFFAOYSA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.07
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-fluoro-3-methyl-3,4-dihydroisochromen-1-one?
The IUPAC name of 6-bromo-5-fluoro-3-methyl-3,4-dihydroisochromen-1-one (CID 78059997) is 6-bromo-5-fluoro-3-methyl-3,4-dihydroisochromen-1-one.
What is the SMILES notation for 6-bromo-5-fluoro-3-methyl-3,4-dihydroisochromen-1-one?
The canonical SMILES for 6-bromo-5-fluoro-3-methyl-3,4-dihydroisochromen-1-one is CC1Cc2c(ccc(Br)c2F)C(=O)O1.
What is the InChIKey of 6-bromo-5-fluoro-3-methyl-3,4-dihydroisochromen-1-one?
The InChIKey is RDOQBIJQYABAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrFO2/c1-5-4-7-6(10(13)14-5)2-3-8(11)9(7)12/h2-3,5H,4H2,1H3.
What are the key properties of 6-bromo-5-fluoro-3-methyl-3,4-dihydroisochromen-1-one?
6-bromo-5-fluoro-3-methyl-3,4-dihydroisochromen-1-one has a molecular weight of 259.07 g/mol, XLogP of 2.69, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-fluoro-3-methyl-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 78059997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).