diethyl 2-(3-cyano-6-iodoquinolin-4-yl)propanedioate

C17H15IN2O4 — CID 58585851

IUPACdiethyl 2-(3-cyano-6-iodoquinolin-4-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1c(C#N)cnc2ccc(I)cc12
InChIInChI=1S/C17H15IN2O4/c1-3-23-16(21)15(17(22)24-4-2)14-10(8-19)9-20-13-6-5-11(18)7-12(13)14/h5-7,9,15H,3-4H2,1-2H3
InChIKeyVDTIQZUDNYFXHB-UHFFFAOYSA-N
MW438.22 g/mol
LogP2.92
Rot. Bonds5

About diethyl 2-(3-cyano-6-iodoquinolin-4-yl)propanedioate

diethyl 2-(3-cyano-6-iodoquinolin-4-yl)propanedioate (PubChem CID 58585851) has the molecular formula C17H15IN2O4 and a molecular weight of 438.22 g/mol. Its IUPAC name is diethyl 2-(3-cyano-6-iodoquinolin-4-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(3-cyano-6-iodoquinolin-4-yl)propanedioate
PubChem CID58585851
Molecular FormulaC17H15IN2O4
Molecular Weight438.22 g/mol
Exact Mass438.01
IUPAC Namediethyl 2-(3-cyano-6-iodoquinolin-4-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1c(C#N)cnc2ccc(I)cc12
InChIInChI=1S/C17H15IN2O4/c1-3-23-16(21)15(17(22)24-4-2)14-10(8-19)9-20-13-6-5-11(18)7-12(13)14/h5-7,9,15H,3-4H2,1-2H3
InChIKeyVDTIQZUDNYFXHB-UHFFFAOYSA-N
XLogP2.92
TPSA89.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.22
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(3-cyano-6-iodoquinolin-4-yl)propanedioate?
The IUPAC name of diethyl 2-(3-cyano-6-iodoquinolin-4-yl)propanedioate (CID 58585851) is diethyl 2-(3-cyano-6-iodoquinolin-4-yl)propanedioate.
What is the SMILES notation for diethyl 2-(3-cyano-6-iodoquinolin-4-yl)propanedioate?
The canonical SMILES for diethyl 2-(3-cyano-6-iodoquinolin-4-yl)propanedioate is CCOC(=O)C(C(=O)OCC)c1c(C#N)cnc2ccc(I)cc12.
What is the InChIKey of diethyl 2-(3-cyano-6-iodoquinolin-4-yl)propanedioate?
The InChIKey is VDTIQZUDNYFXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15IN2O4/c1-3-23-16(21)15(17(22)24-4-2)14-10(8-19)9-20-13-6-5-11(18)7-12(13)14/h5-7,9,15H,3-4H2,1-2H3.
What are the key properties of diethyl 2-(3-cyano-6-iodoquinolin-4-yl)propanedioate?
diethyl 2-(3-cyano-6-iodoquinolin-4-yl)propanedioate has a molecular weight of 438.22 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(3-cyano-6-iodoquinolin-4-yl)propanedioate is sourced from PubChem (CID 58585851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).