ethyl 7-bromo-6-fluoro-8-iodo-2-oxo-1H-quinoline-3-carboxylate

C12H8BrFINO3 — CID 118864789

IUPACethyl 7-bromo-6-fluoro-8-iodo-2-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1cc2cc(F)c(Br)c(I)c2[nH]c1=O
InChIInChI=1S/C12H8BrFINO3/c1-2-19-12(18)6-3-5-4-7(14)8(13)9(15)10(5)16-11(6)17/h3-4H,2H2,1H3,(H,16,17)
InChIKeyGAWGVUUVGXEVBU-UHFFFAOYSA-N
MW440.01 g/mol
LogP3.21
Rot. Bonds2

About ethyl 7-bromo-6-fluoro-8-iodo-2-oxo-1H-quinoline-3-carboxylate

ethyl 7-bromo-6-fluoro-8-iodo-2-oxo-1H-quinoline-3-carboxylate (PubChem CID 118864789) has the molecular formula C12H8BrFINO3 and a molecular weight of 440.01 g/mol. Its IUPAC name is ethyl 7-bromo-6-fluoro-8-iodo-2-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-bromo-6-fluoro-8-iodo-2-oxo-1H-quinoline-3-carboxylate
PubChem CID118864789
Molecular FormulaC12H8BrFINO3
Molecular Weight440.01 g/mol
Exact Mass438.87
IUPAC Nameethyl 7-bromo-6-fluoro-8-iodo-2-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1cc2cc(F)c(Br)c(I)c2[nH]c1=O
InChIInChI=1S/C12H8BrFINO3/c1-2-19-12(18)6-3-5-4-7(14)8(13)9(15)10(5)16-11(6)17/h3-4H,2H2,1H3,(H,16,17)
InChIKeyGAWGVUUVGXEVBU-UHFFFAOYSA-N
XLogP3.21
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.01
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze ethyl 7-bromo-6-fluoro-8-iodo-2-oxo-1H-quinoline-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 6,8-dibromo-1,2-dihydro-2-oxo-3-quinolinecarboxylate
CID 1473534
3-Ethoxycarbonyl-6,7-difluorocarbostyril
CID 19957307
Ethyl 5-fluoro-2-oxo-1,2-dihydro-3-quinolinecarboxylate
CID 21891940
6-Fluorohydroxyquinoline-3-carboxylic acid ethyl ester
CID 53404707
ethyl 7-bromo-6,8-difluoro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate
CID 54735724
Ethyl 7-bromo-1-cyclopropyl-8-ethyl-6-fluoro-2-oxoquinoline-3-carboxylate
CID 118864544
Ethyl 7-bromo-1-cyclopropyl-6-fluoro-2-oxoquinoline-3-carboxylate
CID 118864552
ethyl 7-bromo-6-fluoro-2-oxo-1H-quinoline-3-carboxylate
CID 118864590
Ethyl 7-bromo-1-cyclopropyl-6-fluoro-8-methyl-2-oxoquinoline-3-carboxylate
CID 118864685
ethyl 6-bromo-8-fluoro-2-oxo-1H-quinoline-3-carboxylate
CID 142432270
Ethyl 7-bromo-8-fluoro-4-hydroxy-6-iodo-2-oxo-1,2-dihydroquinoline-3-carboxylate
CID 168226365
Methyl 4-amino-7-bromo-1-(4-fluorophenyl)-2-oxoquinoline-3-carboxylate
CID 169207122

Frequently Asked Questions

What is the IUPAC name of ethyl 7-bromo-6-fluoro-8-iodo-2-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 7-bromo-6-fluoro-8-iodo-2-oxo-1H-quinoline-3-carboxylate (CID 118864789) is ethyl 7-bromo-6-fluoro-8-iodo-2-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 7-bromo-6-fluoro-8-iodo-2-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 7-bromo-6-fluoro-8-iodo-2-oxo-1H-quinoline-3-carboxylate is CCOC(=O)c1cc2cc(F)c(Br)c(I)c2[nH]c1=O.
What is the InChIKey of ethyl 7-bromo-6-fluoro-8-iodo-2-oxo-1H-quinoline-3-carboxylate?
The InChIKey is GAWGVUUVGXEVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrFINO3/c1-2-19-12(18)6-3-5-4-7(14)8(13)9(15)10(5)16-11(6)17/h3-4H,2H2,1H3,(H,16,17).
What are the key properties of ethyl 7-bromo-6-fluoro-8-iodo-2-oxo-1H-quinoline-3-carboxylate?
ethyl 7-bromo-6-fluoro-8-iodo-2-oxo-1H-quinoline-3-carboxylate has a molecular weight of 440.01 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-bromo-6-fluoro-8-iodo-2-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 118864789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).