(3-oxo-1,2-dihydroinden-1-yl) 2-iodobutanoate

C13H13IO3 — CID 137452937

IUPAC(3-oxo-1,2-dihydroinden-1-yl) 2-iodobutanoate
SMILESCCC(I)C(=O)OC1CC(=O)c2ccccc21
InChIInChI=1S/C13H13IO3/c1-2-10(14)13(16)17-12-7-11(15)8-5-3-4-6-9(8)12/h3-6,10,12H,2,7H2,1H3
InChIKeyLPIMMYSSWKRFAT-UHFFFAOYSA-N
MW344.15 g/mol
LogP3.07
Rot. Bonds3

About (3-oxo-1,2-dihydroinden-1-yl) 2-iodobutanoate

(3-oxo-1,2-dihydroinden-1-yl) 2-iodobutanoate (PubChem CID 137452937) has the molecular formula C13H13IO3 and a molecular weight of 344.15 g/mol. Its IUPAC name is (3-oxo-1,2-dihydroinden-1-yl) 2-iodobutanoate.

Molecular Properties

Compound Name(3-oxo-1,2-dihydroinden-1-yl) 2-iodobutanoate
PubChem CID137452937
Molecular FormulaC13H13IO3
Molecular Weight344.15 g/mol
Exact Mass343.99
IUPAC Name(3-oxo-1,2-dihydroinden-1-yl) 2-iodobutanoate
SMILESCCC(I)C(=O)OC1CC(=O)c2ccccc21
InChIInChI=1S/C13H13IO3/c1-2-10(14)13(16)17-12-7-11(15)8-5-3-4-6-9(8)12/h3-6,10,12H,2,7H2,1H3
InChIKeyLPIMMYSSWKRFAT-UHFFFAOYSA-N
XLogP3.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.15
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-oxo-1,2-dihydroinden-1-yl) 2-iodobutanoate?
The IUPAC name of (3-oxo-1,2-dihydroinden-1-yl) 2-iodobutanoate (CID 137452937) is (3-oxo-1,2-dihydroinden-1-yl) 2-iodobutanoate.
What is the SMILES notation for (3-oxo-1,2-dihydroinden-1-yl) 2-iodobutanoate?
The canonical SMILES for (3-oxo-1,2-dihydroinden-1-yl) 2-iodobutanoate is CCC(I)C(=O)OC1CC(=O)c2ccccc21.
What is the InChIKey of (3-oxo-1,2-dihydroinden-1-yl) 2-iodobutanoate?
The InChIKey is LPIMMYSSWKRFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13IO3/c1-2-10(14)13(16)17-12-7-11(15)8-5-3-4-6-9(8)12/h3-6,10,12H,2,7H2,1H3.
What are the key properties of (3-oxo-1,2-dihydroinden-1-yl) 2-iodobutanoate?
(3-oxo-1,2-dihydroinden-1-yl) 2-iodobutanoate has a molecular weight of 344.15 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-1,2-dihydroinden-1-yl) 2-iodobutanoate is sourced from PubChem (CID 137452937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).