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

C10H9BrO2 — CID 67516197

IUPAC6-bromo-3-methyl-3,4-dihydroisochromen-1-one
SMILESCC1Cc2cc(Br)ccc2C(=O)O1
InChIInChI=1S/C10H9BrO2/c1-6-4-7-5-8(11)2-3-9(7)10(12)13-6/h2-3,5-6H,4H2,1H3
InChIKeyFQXNEJZEPHQHEK-UHFFFAOYSA-N
MW241.08 g/mol
LogP2.55
Rot. Bonds

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

6-bromo-3-methyl-3,4-dihydroisochromen-1-one (PubChem CID 67516197) has the molecular formula C10H9BrO2 and a molecular weight of 241.08 g/mol. Its IUPAC name is 6-bromo-3-methyl-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name6-bromo-3-methyl-3,4-dihydroisochromen-1-one
PubChem CID67516197
Molecular FormulaC10H9BrO2
Molecular Weight241.08 g/mol
Exact Mass239.98
IUPAC Name6-bromo-3-methyl-3,4-dihydroisochromen-1-one
SMILESCC1Cc2cc(Br)ccc2C(=O)O1
InChIInChI=1S/C10H9BrO2/c1-6-4-7-5-8(11)2-3-9(7)10(12)13-6/h2-3,5-6H,4H2,1H3
InChIKeyFQXNEJZEPHQHEK-UHFFFAOYSA-N
XLogP2.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.08
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-methyl-3,4-dihydroisochromen-1-one?
The IUPAC name of 6-bromo-3-methyl-3,4-dihydroisochromen-1-one (CID 67516197) is 6-bromo-3-methyl-3,4-dihydroisochromen-1-one.
What is the SMILES notation for 6-bromo-3-methyl-3,4-dihydroisochromen-1-one?
The canonical SMILES for 6-bromo-3-methyl-3,4-dihydroisochromen-1-one is CC1Cc2cc(Br)ccc2C(=O)O1.
What is the InChIKey of 6-bromo-3-methyl-3,4-dihydroisochromen-1-one?
The InChIKey is FQXNEJZEPHQHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO2/c1-6-4-7-5-8(11)2-3-9(7)10(12)13-6/h2-3,5-6H,4H2,1H3.
What are the key properties of 6-bromo-3-methyl-3,4-dihydroisochromen-1-one?
6-bromo-3-methyl-3,4-dihydroisochromen-1-one has a molecular weight of 241.08 g/mol, XLogP of 2.55, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-methyl-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 67516197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).