5-chloro-8-hydroxy-6-methoxy-3-methyl-3,4-dihydroisochromen-1-one

C11H11ClO4 — CID 75411932

IUPAC5-chloro-8-hydroxy-6-methoxy-3-methyl-3,4-dihydroisochromen-1-one
SMILESCOc1cc(O)c2c(c1Cl)CC(C)OC2=O
InChIInChI=1S/C11H11ClO4/c1-5-3-6-9(11(14)16-5)7(13)4-8(15-2)10(6)12/h4-5,13H,3H2,1-2H3
InChIKeyWLUQQWRUOSZKGN-UHFFFAOYSA-N
MW242.66 g/mol
LogP2.16
Rot. Bonds1

About 5-chloro-8-hydroxy-6-methoxy-3-methyl-3,4-dihydroisochromen-1-one

5-chloro-8-hydroxy-6-methoxy-3-methyl-3,4-dihydroisochromen-1-one (PubChem CID 75411932) has the molecular formula C11H11ClO4 and a molecular weight of 242.66 g/mol. Its IUPAC name is 5-chloro-8-hydroxy-6-methoxy-3-methyl-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name5-chloro-8-hydroxy-6-methoxy-3-methyl-3,4-dihydroisochromen-1-one
PubChem CID75411932
Molecular FormulaC11H11ClO4
Molecular Weight242.66 g/mol
Exact Mass242.03
IUPAC Name5-chloro-8-hydroxy-6-methoxy-3-methyl-3,4-dihydroisochromen-1-one
SMILESCOc1cc(O)c2c(c1Cl)CC(C)OC2=O
InChIInChI=1S/C11H11ClO4/c1-5-3-6-9(11(14)16-5)7(13)4-8(15-2)10(6)12/h4-5,13H,3H2,1-2H3
InChIKeyWLUQQWRUOSZKGN-UHFFFAOYSA-N
XLogP2.16
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.66
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-8-hydroxy-6-methoxy-3-methyl-3,4-dihydroisochromen-1-one?
The IUPAC name of 5-chloro-8-hydroxy-6-methoxy-3-methyl-3,4-dihydroisochromen-1-one (CID 75411932) is 5-chloro-8-hydroxy-6-methoxy-3-methyl-3,4-dihydroisochromen-1-one.
What is the SMILES notation for 5-chloro-8-hydroxy-6-methoxy-3-methyl-3,4-dihydroisochromen-1-one?
The canonical SMILES for 5-chloro-8-hydroxy-6-methoxy-3-methyl-3,4-dihydroisochromen-1-one is COc1cc(O)c2c(c1Cl)CC(C)OC2=O.
What is the InChIKey of 5-chloro-8-hydroxy-6-methoxy-3-methyl-3,4-dihydroisochromen-1-one?
The InChIKey is WLUQQWRUOSZKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO4/c1-5-3-6-9(11(14)16-5)7(13)4-8(15-2)10(6)12/h4-5,13H,3H2,1-2H3.
What are the key properties of 5-chloro-8-hydroxy-6-methoxy-3-methyl-3,4-dihydroisochromen-1-one?
5-chloro-8-hydroxy-6-methoxy-3-methyl-3,4-dihydroisochromen-1-one has a molecular weight of 242.66 g/mol, XLogP of 2.16, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-8-hydroxy-6-methoxy-3-methyl-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 75411932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).