(2-methyl-1-oxo-2,3-dihydroinden-4-yl) acetate

C12H12O3 — CID 22173228

IUPAC(2-methyl-1-oxo-2,3-dihydroinden-4-yl) acetate
SMILESCC(=O)Oc1cccc2c1CC(C)C2=O
InChIInChI=1S/C12H12O3/c1-7-6-10-9(12(7)14)4-3-5-11(10)15-8(2)13/h3-5,7H,6H2,1-2H3
InChIKeyGBSBBIWOSPNXLD-UHFFFAOYSA-N
MW204.22 g/mol
LogP1.99
Rot. Bonds1

About (2-methyl-1-oxo-2,3-dihydroinden-4-yl) acetate

(2-methyl-1-oxo-2,3-dihydroinden-4-yl) acetate (PubChem CID 22173228) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is (2-methyl-1-oxo-2,3-dihydroinden-4-yl) acetate.

Molecular Properties

Compound Name(2-methyl-1-oxo-2,3-dihydroinden-4-yl) acetate
PubChem CID22173228
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Name(2-methyl-1-oxo-2,3-dihydroinden-4-yl) acetate
SMILESCC(=O)Oc1cccc2c1CC(C)C2=O
InChIInChI=1S/C12H12O3/c1-7-6-10-9(12(7)14)4-3-5-11(10)15-8(2)13/h3-5,7H,6H2,1-2H3
InChIKeyGBSBBIWOSPNXLD-UHFFFAOYSA-N
XLogP1.99
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-1-oxo-2,3-dihydroinden-4-yl) acetate?
The IUPAC name of (2-methyl-1-oxo-2,3-dihydroinden-4-yl) acetate (CID 22173228) is (2-methyl-1-oxo-2,3-dihydroinden-4-yl) acetate.
What is the SMILES notation for (2-methyl-1-oxo-2,3-dihydroinden-4-yl) acetate?
The canonical SMILES for (2-methyl-1-oxo-2,3-dihydroinden-4-yl) acetate is CC(=O)Oc1cccc2c1CC(C)C2=O.
What is the InChIKey of (2-methyl-1-oxo-2,3-dihydroinden-4-yl) acetate?
The InChIKey is GBSBBIWOSPNXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c1-7-6-10-9(12(7)14)4-3-5-11(10)15-8(2)13/h3-5,7H,6H2,1-2H3.
What are the key properties of (2-methyl-1-oxo-2,3-dihydroinden-4-yl) acetate?
(2-methyl-1-oxo-2,3-dihydroinden-4-yl) acetate has a molecular weight of 204.22 g/mol, XLogP of 1.99, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1-oxo-2,3-dihydroinden-4-yl) acetate is sourced from PubChem (CID 22173228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).