1-hydroxy-5,8-dihydroisochromen-3-one

C9H8O3 — CID 57153879

IUPAC1-hydroxy-5,8-dihydroisochromen-3-one
SMILESO=c1cc2c(c(O)o1)CC=CC2
InChIInChI=1S/C9H8O3/c10-8-5-6-3-1-2-4-7(6)9(11)12-8/h1-2,5,11H,3-4H2
InChIKeyRUJWKTOHOMJQSY-UHFFFAOYSA-N
MW164.16 g/mol
LogP1.00
Rot. Bonds

About 1-hydroxy-5,8-dihydroisochromen-3-one

1-hydroxy-5,8-dihydroisochromen-3-one (PubChem CID 57153879) has the molecular formula C9H8O3 and a molecular weight of 164.16 g/mol. Its IUPAC name is 1-hydroxy-5,8-dihydroisochromen-3-one.

Molecular Properties

Compound Name1-hydroxy-5,8-dihydroisochromen-3-one
PubChem CID57153879
Molecular FormulaC9H8O3
Molecular Weight164.16 g/mol
Exact Mass164.05
IUPAC Name1-hydroxy-5,8-dihydroisochromen-3-one
SMILESO=c1cc2c(c(O)o1)CC=CC2
InChIInChI=1S/C9H8O3/c10-8-5-6-3-1-2-4-7(6)9(11)12-8/h1-2,5,11H,3-4H2
InChIKeyRUJWKTOHOMJQSY-UHFFFAOYSA-N
XLogP1.00
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-5,8-dihydroisochromen-3-one?
The IUPAC name of 1-hydroxy-5,8-dihydroisochromen-3-one (CID 57153879) is 1-hydroxy-5,8-dihydroisochromen-3-one.
What is the SMILES notation for 1-hydroxy-5,8-dihydroisochromen-3-one?
The canonical SMILES for 1-hydroxy-5,8-dihydroisochromen-3-one is O=c1cc2c(c(O)o1)CC=CC2.
What is the InChIKey of 1-hydroxy-5,8-dihydroisochromen-3-one?
The InChIKey is RUJWKTOHOMJQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O3/c10-8-5-6-3-1-2-4-7(6)9(11)12-8/h1-2,5,11H,3-4H2.
What are the key properties of 1-hydroxy-5,8-dihydroisochromen-3-one?
1-hydroxy-5,8-dihydroisochromen-3-one has a molecular weight of 164.16 g/mol, XLogP of 1.00, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-5,8-dihydroisochromen-3-one is sourced from PubChem (CID 57153879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).