ethyl 8-fluoro-6-iodo-1-methyl-4-oxoquinoline-3-carboxylate

C13H11FINO3 — CID 21192608

IUPACethyl 8-fluoro-6-iodo-1-methyl-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C)c2c(F)cc(I)cc2c1=O
InChIInChI=1S/C13H11FINO3/c1-3-19-13(18)9-6-16(2)11-8(12(9)17)4-7(15)5-10(11)14/h4-6H,3H2,1-2H3
InChIKeyKGFNWAMJMGLNBN-UHFFFAOYSA-N
MW375.14 g/mol
LogP2.46
Rot. Bonds2

About ethyl 8-fluoro-6-iodo-1-methyl-4-oxoquinoline-3-carboxylate

ethyl 8-fluoro-6-iodo-1-methyl-4-oxoquinoline-3-carboxylate (PubChem CID 21192608) has the molecular formula C13H11FINO3 and a molecular weight of 375.14 g/mol. Its IUPAC name is ethyl 8-fluoro-6-iodo-1-methyl-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-fluoro-6-iodo-1-methyl-4-oxoquinoline-3-carboxylate
PubChem CID21192608
Molecular FormulaC13H11FINO3
Molecular Weight375.14 g/mol
Exact Mass374.98
IUPAC Nameethyl 8-fluoro-6-iodo-1-methyl-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C)c2c(F)cc(I)cc2c1=O
InChIInChI=1S/C13H11FINO3/c1-3-19-13(18)9-6-16(2)11-8(12(9)17)4-7(15)5-10(11)14/h4-6H,3H2,1-2H3
InChIKeyKGFNWAMJMGLNBN-UHFFFAOYSA-N
XLogP2.46
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.14
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 7-iodo-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylate
CID 68582190
ethyl 6,7,8-trifluoro-1-(methylcarbamoyl)-4-oxoquinoline-3-carboxylate
CID 141456927
ethyl 6,7,8-trifluoro-1-[hydroxymethyl(methyl)amino]-4-oxoquinoline-3-carboxylate
CID 11067470
ethyl 7-iodo-4-oxo-10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5(14),6,8-tetraene-3-carboxylate
CID 68943399
ethyl 1-cyclopropyl-6,8-difluoro-7-iodo-4-oxoquinoline-3-carboxylate
CID 10669733
ethyl 1-acetamido-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 141213468
ethyl 1-ethyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate
CID 14099128
ethyl (2S)-7-fluoro-6-iodo-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate
CID 90244338
ethyl 1-but-3-en-2-yl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 15717523
ethyl 1-(3-chloroprop-1-en-2-yl)-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 15094162
ethyl 7,8-difluoro-4-oxo-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14),11-pentaene-3-carboxylate
CID 169153087
sodium (E)-2-(3-ethoxycarbonyl-6,7,8-trifluoro-4-oxoquinolin-1-yl)prop-1-en-1-olate
CID 134869628

Frequently Asked Questions

What is the IUPAC name of ethyl 8-fluoro-6-iodo-1-methyl-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 8-fluoro-6-iodo-1-methyl-4-oxoquinoline-3-carboxylate (CID 21192608) is ethyl 8-fluoro-6-iodo-1-methyl-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 8-fluoro-6-iodo-1-methyl-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 8-fluoro-6-iodo-1-methyl-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(C)c2c(F)cc(I)cc2c1=O.
What is the InChIKey of ethyl 8-fluoro-6-iodo-1-methyl-4-oxoquinoline-3-carboxylate?
The InChIKey is KGFNWAMJMGLNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FINO3/c1-3-19-13(18)9-6-16(2)11-8(12(9)17)4-7(15)5-10(11)14/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 8-fluoro-6-iodo-1-methyl-4-oxoquinoline-3-carboxylate?
ethyl 8-fluoro-6-iodo-1-methyl-4-oxoquinoline-3-carboxylate has a molecular weight of 375.14 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-fluoro-6-iodo-1-methyl-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 21192608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).