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

C9H6BrFO2 — CID 71270780

IUPAC6-bromo-5-fluoro-3,4-dihydroisochromen-1-one
SMILESO=C1OCCc2c1ccc(Br)c2F
InChIInChI=1S/C9H6BrFO2/c10-7-2-1-6-5(8(7)11)3-4-13-9(6)12/h1-2H,3-4H2
InChIKeyJPGWCQOPYUUADA-UHFFFAOYSA-N
MW245.05 g/mol
LogP2.30
Rot. Bonds

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

6-bromo-5-fluoro-3,4-dihydroisochromen-1-one (PubChem CID 71270780) has the molecular formula C9H6BrFO2 and a molecular weight of 245.05 g/mol. Its IUPAC name is 6-bromo-5-fluoro-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name6-bromo-5-fluoro-3,4-dihydroisochromen-1-one
PubChem CID71270780
Molecular FormulaC9H6BrFO2
Molecular Weight245.05 g/mol
Exact Mass243.95
IUPAC Name6-bromo-5-fluoro-3,4-dihydroisochromen-1-one
SMILESO=C1OCCc2c1ccc(Br)c2F
InChIInChI=1S/C9H6BrFO2/c10-7-2-1-6-5(8(7)11)3-4-13-9(6)12/h1-2H,3-4H2
InChIKeyJPGWCQOPYUUADA-UHFFFAOYSA-N
XLogP2.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.05
LogP ≤ 52.30
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-3,4-dihydroisochromen-1-one?
The IUPAC name of 6-bromo-5-fluoro-3,4-dihydroisochromen-1-one (CID 71270780) is 6-bromo-5-fluoro-3,4-dihydroisochromen-1-one.
What is the SMILES notation for 6-bromo-5-fluoro-3,4-dihydroisochromen-1-one?
The canonical SMILES for 6-bromo-5-fluoro-3,4-dihydroisochromen-1-one is O=C1OCCc2c1ccc(Br)c2F.
What is the InChIKey of 6-bromo-5-fluoro-3,4-dihydroisochromen-1-one?
The InChIKey is JPGWCQOPYUUADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrFO2/c10-7-2-1-6-5(8(7)11)3-4-13-9(6)12/h1-2H,3-4H2.
What are the key properties of 6-bromo-5-fluoro-3,4-dihydroisochromen-1-one?
6-bromo-5-fluoro-3,4-dihydroisochromen-1-one has a molecular weight of 245.05 g/mol, XLogP of 2.30, 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-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 71270780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).