ethyl 7-chloro-4-hydroxy-5-iodo-2-oxo-1H-quinoline-3-carboxylate

C12H9ClINO4 — CID 54728284

IUPACethyl 7-chloro-4-hydroxy-5-iodo-2-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c(O)c2c(I)cc(Cl)cc2[nH]c1=O
InChIInChI=1S/C12H9ClINO4/c1-2-19-12(18)9-10(16)8-6(14)3-5(13)4-7(8)15-11(9)17/h3-4H,2H2,1H3,(H2,15,16,17)
InChIKeyPAVJMXUWUAHTPS-UHFFFAOYSA-N
MW393.56 g/mol
LogP2.67
Rot. Bonds2

About ethyl 7-chloro-4-hydroxy-5-iodo-2-oxo-1H-quinoline-3-carboxylate

ethyl 7-chloro-4-hydroxy-5-iodo-2-oxo-1H-quinoline-3-carboxylate (PubChem CID 54728284) has the molecular formula C12H9ClINO4 and a molecular weight of 393.56 g/mol. Its IUPAC name is ethyl 7-chloro-4-hydroxy-5-iodo-2-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-chloro-4-hydroxy-5-iodo-2-oxo-1H-quinoline-3-carboxylate
PubChem CID54728284
Molecular FormulaC12H9ClINO4
Molecular Weight393.56 g/mol
Exact Mass392.93
IUPAC Nameethyl 7-chloro-4-hydroxy-5-iodo-2-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c(O)c2c(I)cc(Cl)cc2[nH]c1=O
InChIInChI=1S/C12H9ClINO4/c1-2-19-12(18)9-10(16)8-6(14)3-5(13)4-7(8)15-11(9)17/h3-4H,2H2,1H3,(H2,15,16,17)
InChIKeyPAVJMXUWUAHTPS-UHFFFAOYSA-N
XLogP2.67
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.56
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-chloro-4-hydroxy-5-iodo-2-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 7-chloro-4-hydroxy-5-iodo-2-oxo-1H-quinoline-3-carboxylate (CID 54728284) is ethyl 7-chloro-4-hydroxy-5-iodo-2-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 7-chloro-4-hydroxy-5-iodo-2-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 7-chloro-4-hydroxy-5-iodo-2-oxo-1H-quinoline-3-carboxylate is CCOC(=O)c1c(O)c2c(I)cc(Cl)cc2[nH]c1=O.
What is the InChIKey of ethyl 7-chloro-4-hydroxy-5-iodo-2-oxo-1H-quinoline-3-carboxylate?
The InChIKey is PAVJMXUWUAHTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClINO4/c1-2-19-12(18)9-10(16)8-6(14)3-5(13)4-7(8)15-11(9)17/h3-4H,2H2,1H3,(H2,15,16,17).
What are the key properties of ethyl 7-chloro-4-hydroxy-5-iodo-2-oxo-1H-quinoline-3-carboxylate?
ethyl 7-chloro-4-hydroxy-5-iodo-2-oxo-1H-quinoline-3-carboxylate has a molecular weight of 393.56 g/mol, XLogP of 2.67, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-chloro-4-hydroxy-5-iodo-2-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 54728284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).