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

C10H9BrO2 — CID 67517345

IUPAC6-bromo-5-methyl-3,4-dihydroisochromen-1-one
SMILESCc1c(Br)ccc2c1CCOC2=O
InChIInChI=1S/C10H9BrO2/c1-6-7-4-5-13-10(12)8(7)2-3-9(6)11/h2-3H,4-5H2,1H3
InChIKeyRQPITGJSXPDYGY-UHFFFAOYSA-N
MW241.08 g/mol
LogP2.47
Rot. Bonds

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

6-bromo-5-methyl-3,4-dihydroisochromen-1-one (PubChem CID 67517345) has the molecular formula C10H9BrO2 and a molecular weight of 241.08 g/mol. Its IUPAC name is 6-bromo-5-methyl-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name6-bromo-5-methyl-3,4-dihydroisochromen-1-one
PubChem CID67517345
Molecular FormulaC10H9BrO2
Molecular Weight241.08 g/mol
Exact Mass239.98
IUPAC Name6-bromo-5-methyl-3,4-dihydroisochromen-1-one
SMILESCc1c(Br)ccc2c1CCOC2=O
InChIInChI=1S/C10H9BrO2/c1-6-7-4-5-13-10(12)8(7)2-3-9(6)11/h2-3H,4-5H2,1H3
InChIKeyRQPITGJSXPDYGY-UHFFFAOYSA-N
XLogP2.47
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 ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-methyl-3,4-dihydroisochromen-1-one?
The IUPAC name of 6-bromo-5-methyl-3,4-dihydroisochromen-1-one (CID 67517345) is 6-bromo-5-methyl-3,4-dihydroisochromen-1-one.
What is the SMILES notation for 6-bromo-5-methyl-3,4-dihydroisochromen-1-one?
The canonical SMILES for 6-bromo-5-methyl-3,4-dihydroisochromen-1-one is Cc1c(Br)ccc2c1CCOC2=O.
What is the InChIKey of 6-bromo-5-methyl-3,4-dihydroisochromen-1-one?
The InChIKey is RQPITGJSXPDYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO2/c1-6-7-4-5-13-10(12)8(7)2-3-9(6)11/h2-3H,4-5H2,1H3.
What are the key properties of 6-bromo-5-methyl-3,4-dihydroisochromen-1-one?
6-bromo-5-methyl-3,4-dihydroisochromen-1-one has a molecular weight of 241.08 g/mol, XLogP of 2.47, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-methyl-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 67517345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).