diethyl 2-acetyl-6,7-diiodo-1,4-dihydroisoquinoline-3,3-dicarboxylate

C17H19I2NO5 — CID 102172725

IUPACdiethyl 2-acetyl-6,7-diiodo-1,4-dihydroisoquinoline-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)Cc2cc(I)c(I)cc2CN1C(C)=O
InChIInChI=1S/C17H19I2NO5/c1-4-24-15(22)17(16(23)25-5-2)8-11-6-13(18)14(19)7-12(11)9-20(17)10(3)21/h6-7H,4-5,8-9H2,1-3H3
InChIKeyMWEMYTDDRQHKFW-UHFFFAOYSA-N
MW571.15 g/mol
LogP2.67
Rot. Bonds4

About diethyl 2-acetyl-6,7-diiodo-1,4-dihydroisoquinoline-3,3-dicarboxylate

diethyl 2-acetyl-6,7-diiodo-1,4-dihydroisoquinoline-3,3-dicarboxylate (PubChem CID 102172725) has the molecular formula C17H19I2NO5 and a molecular weight of 571.15 g/mol. Its IUPAC name is diethyl 2-acetyl-6,7-diiodo-1,4-dihydroisoquinoline-3,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-acetyl-6,7-diiodo-1,4-dihydroisoquinoline-3,3-dicarboxylate
PubChem CID102172725
Molecular FormulaC17H19I2NO5
Molecular Weight571.15 g/mol
Exact Mass570.94
IUPAC Namediethyl 2-acetyl-6,7-diiodo-1,4-dihydroisoquinoline-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)Cc2cc(I)c(I)cc2CN1C(C)=O
InChIInChI=1S/C17H19I2NO5/c1-4-24-15(22)17(16(23)25-5-2)8-11-6-13(18)14(19)7-12(11)9-20(17)10(3)21/h6-7H,4-5,8-9H2,1-3H3
InChIKeyMWEMYTDDRQHKFW-UHFFFAOYSA-N
XLogP2.67
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.15
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-acetyl-6,7-diiodo-1,4-dihydroisoquinoline-3,3-dicarboxylate?
The IUPAC name of diethyl 2-acetyl-6,7-diiodo-1,4-dihydroisoquinoline-3,3-dicarboxylate (CID 102172725) is diethyl 2-acetyl-6,7-diiodo-1,4-dihydroisoquinoline-3,3-dicarboxylate.
What is the SMILES notation for diethyl 2-acetyl-6,7-diiodo-1,4-dihydroisoquinoline-3,3-dicarboxylate?
The canonical SMILES for diethyl 2-acetyl-6,7-diiodo-1,4-dihydroisoquinoline-3,3-dicarboxylate is CCOC(=O)C1(C(=O)OCC)Cc2cc(I)c(I)cc2CN1C(C)=O.
What is the InChIKey of diethyl 2-acetyl-6,7-diiodo-1,4-dihydroisoquinoline-3,3-dicarboxylate?
The InChIKey is MWEMYTDDRQHKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19I2NO5/c1-4-24-15(22)17(16(23)25-5-2)8-11-6-13(18)14(19)7-12(11)9-20(17)10(3)21/h6-7H,4-5,8-9H2,1-3H3.
What are the key properties of diethyl 2-acetyl-6,7-diiodo-1,4-dihydroisoquinoline-3,3-dicarboxylate?
diethyl 2-acetyl-6,7-diiodo-1,4-dihydroisoquinoline-3,3-dicarboxylate has a molecular weight of 571.15 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-acetyl-6,7-diiodo-1,4-dihydroisoquinoline-3,3-dicarboxylate is sourced from PubChem (CID 102172725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).