5,6,7,8-tetrahydroisochromen-3-one

C9H10O2 — CID 14293006

IUPAC5,6,7,8-tetrahydroisochromen-3-one
SMILESO=c1cc2c(co1)CCCC2
InChIInChI=1S/C9H10O2/c10-9-5-7-3-1-2-4-8(7)6-11-9/h5-6H,1-4H2
InChIKeyWUXUXEAONYVPJC-UHFFFAOYSA-N
MW150.18 g/mol
LogP1.52
Rot. Bonds

About 5,6,7,8-tetrahydroisochromen-3-one

5,6,7,8-tetrahydroisochromen-3-one (PubChem CID 14293006) has the molecular formula C9H10O2 and a molecular weight of 150.18 g/mol. Its IUPAC name is 5,6,7,8-tetrahydroisochromen-3-one.

Molecular Properties

Compound Name5,6,7,8-tetrahydroisochromen-3-one
PubChem CID14293006
Molecular FormulaC9H10O2
Molecular Weight150.18 g/mol
Exact Mass150.07
IUPAC Name5,6,7,8-tetrahydroisochromen-3-one
SMILESO=c1cc2c(co1)CCCC2
InChIInChI=1S/C9H10O2/c10-9-5-7-3-1-2-4-8(7)6-11-9/h5-6H,1-4H2
InChIKeyWUXUXEAONYVPJC-UHFFFAOYSA-N
XLogP1.52
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.18
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,6,7,8-tetrahydroisochromen-3-one?
The IUPAC name of 5,6,7,8-tetrahydroisochromen-3-one (CID 14293006) is 5,6,7,8-tetrahydroisochromen-3-one.
What is the SMILES notation for 5,6,7,8-tetrahydroisochromen-3-one?
The canonical SMILES for 5,6,7,8-tetrahydroisochromen-3-one is O=c1cc2c(co1)CCCC2.
What is the InChIKey of 5,6,7,8-tetrahydroisochromen-3-one?
The InChIKey is WUXUXEAONYVPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2/c10-9-5-7-3-1-2-4-8(7)6-11-9/h5-6H,1-4H2.
What are the key properties of 5,6,7,8-tetrahydroisochromen-3-one?
5,6,7,8-tetrahydroisochromen-3-one has a molecular weight of 150.18 g/mol, XLogP of 1.52, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7,8-tetrahydroisochromen-3-one is sourced from PubChem (CID 14293006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).