4,8-dihydroxychromen-2-one

C9H6O4 — CID 54719604

IUPAC4,8-dihydroxychromen-2-one
SMILESO=c1cc(O)c2cccc(O)c2o1
InChIInChI=1S/C9H6O4/c10-6-3-1-2-5-7(11)4-8(12)13-9(5)6/h1-4,10-11H
InChIKeyYBGKGTOOPNQOKH-UHFFFAOYSA-N
MW178.14 g/mol
LogP1.20
Rot. Bonds

About 4,8-dihydroxychromen-2-one

4,8-dihydroxychromen-2-one (PubChem CID 54719604) has the molecular formula C9H6O4 and a molecular weight of 178.14 g/mol. Its IUPAC name is 4,8-dihydroxychromen-2-one.

Molecular Properties

Compound Name4,8-dihydroxychromen-2-one
PubChem CID54719604
Molecular FormulaC9H6O4
Molecular Weight178.14 g/mol
Exact Mass178.03
IUPAC Name4,8-dihydroxychromen-2-one
SMILESO=c1cc(O)c2cccc(O)c2o1
InChIInChI=1S/C9H6O4/c10-6-3-1-2-5-7(11)4-8(12)13-9(5)6/h1-4,10-11H
InChIKeyYBGKGTOOPNQOKH-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

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,8-dihydroxychromen-2-one?
The IUPAC name of 4,8-dihydroxychromen-2-one (CID 54719604) is 4,8-dihydroxychromen-2-one.
What is the SMILES notation for 4,8-dihydroxychromen-2-one?
The canonical SMILES for 4,8-dihydroxychromen-2-one is O=c1cc(O)c2cccc(O)c2o1.
What is the InChIKey of 4,8-dihydroxychromen-2-one?
The InChIKey is YBGKGTOOPNQOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O4/c10-6-3-1-2-5-7(11)4-8(12)13-9(5)6/h1-4,10-11H.
What are the key properties of 4,8-dihydroxychromen-2-one?
4,8-dihydroxychromen-2-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 4,8-dihydroxychromen-2-one is sourced from PubChem (CID 54719604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).