(4-oxo-1H-isochromen-1-yl) acetate

C11H10O4 — CID 13171766

IUPAC(4-oxo-1H-isochromen-1-yl) acetate
SMILESCC(=O)OC1OCC(=O)c2ccccc21
InChIInChI=1S/C11H10O4/c1-7(12)15-11-9-5-3-2-4-8(9)10(13)6-14-11/h2-5,11H,6H2,1H3
InChIKeyVUMOQPCBCLDLIA-UHFFFAOYSA-N
MW206.20 g/mol
LogP1.46
Rot. Bonds1

About (4-oxo-1H-isochromen-1-yl) acetate

(4-oxo-1H-isochromen-1-yl) acetate (PubChem CID 13171766) has the molecular formula C11H10O4 and a molecular weight of 206.20 g/mol. Its IUPAC name is (4-oxo-1H-isochromen-1-yl) acetate.

Molecular Properties

Compound Name(4-oxo-1H-isochromen-1-yl) acetate
PubChem CID13171766
Molecular FormulaC11H10O4
Molecular Weight206.20 g/mol
Exact Mass206.06
IUPAC Name(4-oxo-1H-isochromen-1-yl) acetate
SMILESCC(=O)OC1OCC(=O)c2ccccc21
InChIInChI=1S/C11H10O4/c1-7(12)15-11-9-5-3-2-4-8(9)10(13)6-14-11/h2-5,11H,6H2,1H3
InChIKeyVUMOQPCBCLDLIA-UHFFFAOYSA-N
XLogP1.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-oxo-1H-isochromen-1-yl) acetate?
The IUPAC name of (4-oxo-1H-isochromen-1-yl) acetate (CID 13171766) is (4-oxo-1H-isochromen-1-yl) acetate.
What is the SMILES notation for (4-oxo-1H-isochromen-1-yl) acetate?
The canonical SMILES for (4-oxo-1H-isochromen-1-yl) acetate is CC(=O)OC1OCC(=O)c2ccccc21.
What is the InChIKey of (4-oxo-1H-isochromen-1-yl) acetate?
The InChIKey is VUMOQPCBCLDLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O4/c1-7(12)15-11-9-5-3-2-4-8(9)10(13)6-14-11/h2-5,11H,6H2,1H3.
What are the key properties of (4-oxo-1H-isochromen-1-yl) acetate?
(4-oxo-1H-isochromen-1-yl) acetate has a molecular weight of 206.20 g/mol, XLogP of 1.46, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-1H-isochromen-1-yl) acetate is sourced from PubChem (CID 13171766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).