ethyl 7-iodo-6-methoxy-4-oxo-1H-quinoline-3-carboxylate

C13H12INO4 — CID 78358217

IUPACethyl 7-iodo-6-methoxy-4-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2cc(I)c(OC)cc2c1=O
InChIInChI=1S/C13H12INO4/c1-3-19-13(17)8-6-15-10-5-9(14)11(18-2)4-7(10)12(8)16/h4-6H,3H2,1-2H3,(H,15,16)
InChIKeyCGZIIEGFFTUEJR-UHFFFAOYSA-N
MW373.15 g/mol
LogP2.32
Rot. Bonds3

About ethyl 7-iodo-6-methoxy-4-oxo-1H-quinoline-3-carboxylate

ethyl 7-iodo-6-methoxy-4-oxo-1H-quinoline-3-carboxylate (PubChem CID 78358217) has the molecular formula C13H12INO4 and a molecular weight of 373.15 g/mol. Its IUPAC name is ethyl 7-iodo-6-methoxy-4-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-iodo-6-methoxy-4-oxo-1H-quinoline-3-carboxylate
PubChem CID78358217
Molecular FormulaC13H12INO4
Molecular Weight373.15 g/mol
Exact Mass372.98
IUPAC Nameethyl 7-iodo-6-methoxy-4-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2cc(I)c(OC)cc2c1=O
InChIInChI=1S/C13H12INO4/c1-3-19-13(17)8-6-15-10-5-9(14)11(18-2)4-7(10)12(8)16/h4-6H,3H2,1-2H3,(H,15,16)
InChIKeyCGZIIEGFFTUEJR-UHFFFAOYSA-N
XLogP2.32
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.15
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-fluoro-7-methyl-4-oxo-1H-quinoline-3-carboxylate
CID 12733854
ethyl 7-methoxy-6-[2-(2-methylphenyl)ethoxy]-4-oxo-1H-quinoline-3-carboxylate
CID 25105443
ethyl 6-dodecoxy-7-methyl-4-oxo-1H-quinoline-3-carboxylate
CID 141170084
ethyl 2,4-diiodo-5-methoxybenzoate
CID 134645167
3-chloro-7-iodo-6-methoxy-1H-quinolin-4-one
CID 118414190
ethyl 7-chloro-6-(4-chlorophenoxy)-4-oxo-1H-quinoline-3-carboxylate
CID 1069432
ethyl 7-methyl-6-[2-(2-methylphenoxy)ethoxy]-4-oxo-1H-quinoline-3-carboxylate
CID 46192913
ethyl 7-bromo-6-(4-bromophenoxy)-4-oxo-1H-quinoline-3-carboxylate
CID 102284658
ethyl 7,8-dimethoxy-4-oxo-1H-quinoline-3-carboxylate
CID 86732817
ethyl 4,5-diiodo-2-methoxybenzoate
CID 134644512
ethyl 7-chloro-6-methylsulfanyl-4-oxo-1H-quinoline-3-carboxylate
CID 12733849
ethyl 7-chloro-6-methoxy-4-sulfanylidene-1H-quinoline-3-carboxylate
CID 54772918

Frequently Asked Questions

What is the IUPAC name of ethyl 7-iodo-6-methoxy-4-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 7-iodo-6-methoxy-4-oxo-1H-quinoline-3-carboxylate (CID 78358217) is ethyl 7-iodo-6-methoxy-4-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 7-iodo-6-methoxy-4-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 7-iodo-6-methoxy-4-oxo-1H-quinoline-3-carboxylate is CCOC(=O)c1c[nH]c2cc(I)c(OC)cc2c1=O.
What is the InChIKey of ethyl 7-iodo-6-methoxy-4-oxo-1H-quinoline-3-carboxylate?
The InChIKey is CGZIIEGFFTUEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12INO4/c1-3-19-13(17)8-6-15-10-5-9(14)11(18-2)4-7(10)12(8)16/h4-6H,3H2,1-2H3,(H,15,16).
What are the key properties of ethyl 7-iodo-6-methoxy-4-oxo-1H-quinoline-3-carboxylate?
ethyl 7-iodo-6-methoxy-4-oxo-1H-quinoline-3-carboxylate has a molecular weight of 373.15 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-iodo-6-methoxy-4-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 78358217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).