1-ethyl-7-fluoro-6-iodo-4-oxoquinoline-3-carboxylic acid

C12H9FINO3 — CID 68795840

IUPAC1-ethyl-7-fluoro-6-iodo-4-oxoquinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(I)c(F)cc21
InChIInChI=1S/C12H9FINO3/c1-2-15-5-7(12(17)18)11(16)6-3-9(14)8(13)4-10(6)15/h3-5H,2H2,1H3,(H,17,18)
InChIKeyHPIDBHNBZRAKQX-UHFFFAOYSA-N
MW361.11 g/mol
LogP2.46
Rot. Bonds2

About 1-ethyl-7-fluoro-6-iodo-4-oxoquinoline-3-carboxylic acid

1-ethyl-7-fluoro-6-iodo-4-oxoquinoline-3-carboxylic acid (PubChem CID 68795840) has the molecular formula C12H9FINO3 and a molecular weight of 361.11 g/mol. Its IUPAC name is 1-ethyl-7-fluoro-6-iodo-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-7-fluoro-6-iodo-4-oxoquinoline-3-carboxylic acid
PubChem CID68795840
Molecular FormulaC12H9FINO3
Molecular Weight361.11 g/mol
Exact Mass360.96
IUPAC Name1-ethyl-7-fluoro-6-iodo-4-oxoquinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(I)c(F)cc21
InChIInChI=1S/C12H9FINO3/c1-2-15-5-7(12(17)18)11(16)6-3-9(14)8(13)4-10(6)15/h3-5H,2H2,1H3,(H,17,18)
InChIKeyHPIDBHNBZRAKQX-UHFFFAOYSA-N
XLogP2.46
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.11
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-7-fluoro-6-iodo-4-oxoquinoline-3-carboxylic acid
CID 59617632
1-ethyl-6-fluoro-7-(hydroxyamino)-4-oxoquinoline-3-carboxylic acid
CID 14148324
1-ethyl-6-iodo-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 102122995
7-(azepan-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 30380123
7-amino-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;3-carboxy-1-ethyl-6-fluoro-4-oxoquinoline-7-diazonium;1-ethyl-6-fluoro-7-iodo-4-oxoquinoline-3-carboxylic acid;molecular iodine;trifluoroborane;fluoride;hydroiodide
CID 161328658
1-ethyl-6-(18F)fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 10892926
7-azido-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 10989497
7-[2-(dimethylamino)ethoxy]-1-ethyl-6-iodo-4-oxoquinoline-3-carboxylic acid
CID 59617644
1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrate
CID 19829982
2-[(1-ethyl-6,7-difluoro-4-oxoquinoline-3-carbonyl)amino]acetic acid
CID 23117845
potassium;1-ethyl-6-fluoro-4-oxo-7-thiomorpholin-4-ylquinoline-3-carboxylic acid;hydride
CID 173371449
7-(1,3-dihydroisoindol-2-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 14795805

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-7-fluoro-6-iodo-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-ethyl-7-fluoro-6-iodo-4-oxoquinoline-3-carboxylic acid (CID 68795840) is 1-ethyl-7-fluoro-6-iodo-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-ethyl-7-fluoro-6-iodo-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-ethyl-7-fluoro-6-iodo-4-oxoquinoline-3-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cc(I)c(F)cc21.
What is the InChIKey of 1-ethyl-7-fluoro-6-iodo-4-oxoquinoline-3-carboxylic acid?
The InChIKey is HPIDBHNBZRAKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FINO3/c1-2-15-5-7(12(17)18)11(16)6-3-9(14)8(13)4-10(6)15/h3-5H,2H2,1H3,(H,17,18).
What are the key properties of 1-ethyl-7-fluoro-6-iodo-4-oxoquinoline-3-carboxylic acid?
1-ethyl-7-fluoro-6-iodo-4-oxoquinoline-3-carboxylic acid has a molecular weight of 361.11 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-7-fluoro-6-iodo-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 68795840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).