ethyl 2-(6-iodo-1-oxo-3,4-dihydroisochromen-4-yl)-2-oxoacetate

C13H11IO5 — CID 69163179

IUPACethyl 2-(6-iodo-1-oxo-3,4-dihydroisochromen-4-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)C1COC(=O)c2ccc(I)cc21
InChIInChI=1S/C13H11IO5/c1-2-18-13(17)11(15)10-6-19-12(16)8-4-3-7(14)5-9(8)10/h3-5,10H,2,6H2,1H3
InChIKeyAPWVLUBFOYAHNT-UHFFFAOYSA-N
MW374.13 g/mol
LogP1.68
Rot. Bonds3

About ethyl 2-(6-iodo-1-oxo-3,4-dihydroisochromen-4-yl)-2-oxoacetate

ethyl 2-(6-iodo-1-oxo-3,4-dihydroisochromen-4-yl)-2-oxoacetate (PubChem CID 69163179) has the molecular formula C13H11IO5 and a molecular weight of 374.13 g/mol. Its IUPAC name is ethyl 2-(6-iodo-1-oxo-3,4-dihydroisochromen-4-yl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(6-iodo-1-oxo-3,4-dihydroisochromen-4-yl)-2-oxoacetate
PubChem CID69163179
Molecular FormulaC13H11IO5
Molecular Weight374.13 g/mol
Exact Mass373.97
IUPAC Nameethyl 2-(6-iodo-1-oxo-3,4-dihydroisochromen-4-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)C1COC(=O)c2ccc(I)cc21
InChIInChI=1S/C13H11IO5/c1-2-18-13(17)11(15)10-6-19-12(16)8-4-3-7(14)5-9(8)10/h3-5,10H,2,6H2,1H3
InChIKeyAPWVLUBFOYAHNT-UHFFFAOYSA-N
XLogP1.68
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.13
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-iodo-1-oxo-3,4-dihydroisochromen-4-yl)-2-oxoacetate?
The IUPAC name of ethyl 2-(6-iodo-1-oxo-3,4-dihydroisochromen-4-yl)-2-oxoacetate (CID 69163179) is ethyl 2-(6-iodo-1-oxo-3,4-dihydroisochromen-4-yl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(6-iodo-1-oxo-3,4-dihydroisochromen-4-yl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(6-iodo-1-oxo-3,4-dihydroisochromen-4-yl)-2-oxoacetate is CCOC(=O)C(=O)C1COC(=O)c2ccc(I)cc21.
What is the InChIKey of ethyl 2-(6-iodo-1-oxo-3,4-dihydroisochromen-4-yl)-2-oxoacetate?
The InChIKey is APWVLUBFOYAHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11IO5/c1-2-18-13(17)11(15)10-6-19-12(16)8-4-3-7(14)5-9(8)10/h3-5,10H,2,6H2,1H3.
What are the key properties of ethyl 2-(6-iodo-1-oxo-3,4-dihydroisochromen-4-yl)-2-oxoacetate?
ethyl 2-(6-iodo-1-oxo-3,4-dihydroisochromen-4-yl)-2-oxoacetate has a molecular weight of 374.13 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-iodo-1-oxo-3,4-dihydroisochromen-4-yl)-2-oxoacetate is sourced from PubChem (CID 69163179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).