4a,5-dihydroisochromen-6-one

C9H8O2 — CID 54516758

IUPAC4a,5-dihydroisochromen-6-one
SMILESO=C1C=CC2=COC=CC2C1
InChIInChI=1S/C9H8O2/c10-9-2-1-8-6-11-4-3-7(8)5-9/h1-4,6-7H,5H2
InChIKeyYMYIGRQLWBBBTJ-UHFFFAOYSA-N
MW148.16 g/mol
LogP1.56
Rot. Bonds

About 4a,5-dihydroisochromen-6-one

4a,5-dihydroisochromen-6-one (PubChem CID 54516758) has the molecular formula C9H8O2 and a molecular weight of 148.16 g/mol. Its IUPAC name is 4a,5-dihydroisochromen-6-one.

Molecular Properties

Compound Name4a,5-dihydroisochromen-6-one
PubChem CID54516758
Molecular FormulaC9H8O2
Molecular Weight148.16 g/mol
Exact Mass148.05
IUPAC Name4a,5-dihydroisochromen-6-one
SMILESO=C1C=CC2=COC=CC2C1
InChIInChI=1S/C9H8O2/c10-9-2-1-8-6-11-4-3-7(8)5-9/h1-4,6-7H,5H2
InChIKeyYMYIGRQLWBBBTJ-UHFFFAOYSA-N
XLogP1.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.16
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4a,5-dihydroisochromen-6-one?
The IUPAC name of 4a,5-dihydroisochromen-6-one (CID 54516758) is 4a,5-dihydroisochromen-6-one.
What is the SMILES notation for 4a,5-dihydroisochromen-6-one?
The canonical SMILES for 4a,5-dihydroisochromen-6-one is O=C1C=CC2=COC=CC2C1.
What is the InChIKey of 4a,5-dihydroisochromen-6-one?
The InChIKey is YMYIGRQLWBBBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O2/c10-9-2-1-8-6-11-4-3-7(8)5-9/h1-4,6-7H,5H2.
What are the key properties of 4a,5-dihydroisochromen-6-one?
4a,5-dihydroisochromen-6-one has a molecular weight of 148.16 g/mol, XLogP of 1.56, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4a,5-dihydroisochromen-6-one is sourced from PubChem (CID 54516758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).