3-acetyl-4-hydroxychromen-2-one

C11H8O4 — CID 54677403

IUPAC3-acetyl-4-hydroxychromen-2-one
SMILESCC(=O)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C11H8O4/c1-6(12)9-10(13)7-4-2-3-5-8(7)15-11(9)14/h2-5,13H,1H3
InChIKeyUTZHUXAPJIBIBQ-UHFFFAOYSA-N
MW204.18 g/mol
LogP1.70
Rot. Bonds1

About 3-acetyl-4-hydroxychromen-2-one

3-acetyl-4-hydroxychromen-2-one (PubChem CID 54677403) has the molecular formula C11H8O4 and a molecular weight of 204.18 g/mol. Its IUPAC name is 3-acetyl-4-hydroxychromen-2-one.

Molecular Properties

Compound Name3-acetyl-4-hydroxychromen-2-one
PubChem CID54677403
Molecular FormulaC11H8O4
Molecular Weight204.18 g/mol
Exact Mass204.04
IUPAC Name3-acetyl-4-hydroxychromen-2-one
SMILESCC(=O)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C11H8O4/c1-6(12)9-10(13)7-4-2-3-5-8(7)15-11(9)14/h2-5,13H,1H3
InChIKeyUTZHUXAPJIBIBQ-UHFFFAOYSA-N
XLogP1.70
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 51.70
H-Bond Donors ≤ 51
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 3-acetyl-4-hydroxychromen-2-one?
The IUPAC name of 3-acetyl-4-hydroxychromen-2-one (CID 54677403) is 3-acetyl-4-hydroxychromen-2-one.
What is the SMILES notation for 3-acetyl-4-hydroxychromen-2-one?
The canonical SMILES for 3-acetyl-4-hydroxychromen-2-one is CC(=O)c1c(O)c2ccccc2oc1=O.
What is the InChIKey of 3-acetyl-4-hydroxychromen-2-one?
The InChIKey is UTZHUXAPJIBIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O4/c1-6(12)9-10(13)7-4-2-3-5-8(7)15-11(9)14/h2-5,13H,1H3.
What are the key properties of 3-acetyl-4-hydroxychromen-2-one?
3-acetyl-4-hydroxychromen-2-one has a molecular weight of 204.18 g/mol, XLogP of 1.70, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-4-hydroxychromen-2-one is sourced from PubChem (CID 54677403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).