1,4-dihydroxyisochromen-3-one

C9H6O4 — CID 126481987

IUPAC1,4-dihydroxyisochromen-3-one
SMILESO=c1oc(O)c2ccccc2c1O
InChIInChI=1S/C9H6O4/c10-7-5-3-1-2-4-6(5)8(11)13-9(7)12/h1-4,10-11H
InChIKeySSWPSPMEIBLELR-UHFFFAOYSA-N
MW178.14 g/mol
LogP1.20
Rot. Bonds

About 1,4-dihydroxyisochromen-3-one

1,4-dihydroxyisochromen-3-one (PubChem CID 126481987) has the molecular formula C9H6O4 and a molecular weight of 178.14 g/mol. Its IUPAC name is 1,4-dihydroxyisochromen-3-one.

Molecular Properties

Compound Name1,4-dihydroxyisochromen-3-one
PubChem CID126481987
Molecular FormulaC9H6O4
Molecular Weight178.14 g/mol
Exact Mass178.03
IUPAC Name1,4-dihydroxyisochromen-3-one
SMILESO=c1oc(O)c2ccccc2c1O
InChIInChI=1S/C9H6O4/c10-7-5-3-1-2-4-6(5)8(11)13-9(7)12/h1-4,10-11H
InChIKeySSWPSPMEIBLELR-UHFFFAOYSA-N
XLogP1.20
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.14
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,4-dihydroxyisochromen-3-one?
The IUPAC name of 1,4-dihydroxyisochromen-3-one (CID 126481987) is 1,4-dihydroxyisochromen-3-one.
What is the SMILES notation for 1,4-dihydroxyisochromen-3-one?
The canonical SMILES for 1,4-dihydroxyisochromen-3-one is O=c1oc(O)c2ccccc2c1O.
What is the InChIKey of 1,4-dihydroxyisochromen-3-one?
The InChIKey is SSWPSPMEIBLELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O4/c10-7-5-3-1-2-4-6(5)8(11)13-9(7)12/h1-4,10-11H.
What are the key properties of 1,4-dihydroxyisochromen-3-one?
1,4-dihydroxyisochromen-3-one has a molecular weight of 178.14 g/mol, XLogP of 1.20, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dihydroxyisochromen-3-one is sourced from PubChem (CID 126481987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).