1-hydroxyisochromen-3-one

C9H6O3 — CID 22023297

IUPAC1-hydroxyisochromen-3-one
SMILESO=c1cc2ccccc2c(O)o1
InChIInChI=1S/C9H6O3/c10-8-5-6-3-1-2-4-7(6)9(11)12-8/h1-5,11H
InChIKeyWVZMJCASAQOABO-UHFFFAOYSA-N
MW162.14 g/mol
LogP1.50
Rot. Bonds

About 1-hydroxyisochromen-3-one

1-hydroxyisochromen-3-one (PubChem CID 22023297) has the molecular formula C9H6O3 and a molecular weight of 162.14 g/mol. Its IUPAC name is 1-hydroxyisochromen-3-one.

Molecular Properties

Compound Name1-hydroxyisochromen-3-one
PubChem CID22023297
Molecular FormulaC9H6O3
Molecular Weight162.14 g/mol
Exact Mass162.03
IUPAC Name1-hydroxyisochromen-3-one
SMILESO=c1cc2ccccc2c(O)o1
InChIInChI=1S/C9H6O3/c10-8-5-6-3-1-2-4-7(6)9(11)12-8/h1-5,11H
InChIKeyWVZMJCASAQOABO-UHFFFAOYSA-N
XLogP1.50
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.14
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxyisochromen-3-one?
The IUPAC name of 1-hydroxyisochromen-3-one (CID 22023297) is 1-hydroxyisochromen-3-one.
What is the SMILES notation for 1-hydroxyisochromen-3-one?
The canonical SMILES for 1-hydroxyisochromen-3-one is O=c1cc2ccccc2c(O)o1.
What is the InChIKey of 1-hydroxyisochromen-3-one?
The InChIKey is WVZMJCASAQOABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O3/c10-8-5-6-3-1-2-4-7(6)9(11)12-8/h1-5,11H.
What are the key properties of 1-hydroxyisochromen-3-one?
1-hydroxyisochromen-3-one has a molecular weight of 162.14 g/mol, XLogP of 1.50, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxyisochromen-3-one is sourced from PubChem (CID 22023297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).