ethyl 6-fluoro-7-methyl-4-oxo-1H-quinoline-3-carboxylate

C13H12FNO3 — CID 12733854

IUPACethyl 6-fluoro-7-methyl-4-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2cc(C)c(F)cc2c1=O
InChIInChI=1S/C13H12FNO3/c1-3-18-13(17)9-6-15-11-4-7(2)10(14)5-8(11)12(9)16/h4-6H,3H2,1-2H3,(H,15,16)
InChIKeyYEVYHOJPKXJFTQ-UHFFFAOYSA-N
MW249.24 g/mol
LogP2.15
Rot. Bonds2

About ethyl 6-fluoro-7-methyl-4-oxo-1H-quinoline-3-carboxylate

ethyl 6-fluoro-7-methyl-4-oxo-1H-quinoline-3-carboxylate (PubChem CID 12733854) has the molecular formula C13H12FNO3 and a molecular weight of 249.24 g/mol. Its IUPAC name is ethyl 6-fluoro-7-methyl-4-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-fluoro-7-methyl-4-oxo-1H-quinoline-3-carboxylate
PubChem CID12733854
Molecular FormulaC13H12FNO3
Molecular Weight249.24 g/mol
Exact Mass249.08
IUPAC Nameethyl 6-fluoro-7-methyl-4-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2cc(C)c(F)cc2c1=O
InChIInChI=1S/C13H12FNO3/c1-3-18-13(17)9-6-15-11-4-7(2)10(14)5-8(11)12(9)16/h4-6H,3H2,1-2H3,(H,15,16)
InChIKeyYEVYHOJPKXJFTQ-UHFFFAOYSA-N
XLogP2.15
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.24
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 6-dodecoxy-7-methyl-4-oxo-1H-quinoline-3-carboxylate
CID 141170084
ethyl 7-chloro-6-methylsulfanyl-4-oxo-1H-quinoline-3-carboxylate
CID 12733849
ethyl 4-methyl-2,6-dioxo-9H-pyrano[3,2-g]quinoline-7-carboxylate
CID 10851683
ethyl 7-iodo-6-methoxy-4-oxo-1H-quinoline-3-carboxylate
CID 78358217
ethyl 6-(2-aminoethylsulfanyl)-7-ethyl-4-oxo-1H-quinoline-3-carboxylate
CID 69349601
ethyl 7-methyl-6-[2-(2-methylphenoxy)ethoxy]-4-oxo-1H-quinoline-3-carboxylate
CID 46192913
5-fluoro-6-methyl-1H-indole-3-carboxylic acid
CID 118644697
ethyl 6-[(2-fluorophenyl)methyl]-4-oxo-1H-quinoline-3-carboxylate
CID 118578466
ethyl 7-bromo-6-fluoro-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylate;ethyl 7-bromo-6-fluoro-4-oxo-1H-quinoline-3-carboxylate
CID 158841276
ethyl 6-methylsulfonyl-4-oxo-1H-quinoline-3-carboxylate
CID 142164950
ethyl 4-oxo-6-(trifluoromethylamino)-1H-quinoline-3-carboxylate
CID 162518104
ethyl 7-chloro-6-(4-chlorophenoxy)-4-oxo-1H-quinoline-3-carboxylate
CID 1069432

Frequently Asked Questions

What is the IUPAC name of ethyl 6-fluoro-7-methyl-4-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 6-fluoro-7-methyl-4-oxo-1H-quinoline-3-carboxylate (CID 12733854) is ethyl 6-fluoro-7-methyl-4-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-fluoro-7-methyl-4-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 6-fluoro-7-methyl-4-oxo-1H-quinoline-3-carboxylate is CCOC(=O)c1c[nH]c2cc(C)c(F)cc2c1=O.
What is the InChIKey of ethyl 6-fluoro-7-methyl-4-oxo-1H-quinoline-3-carboxylate?
The InChIKey is YEVYHOJPKXJFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO3/c1-3-18-13(17)9-6-15-11-4-7(2)10(14)5-8(11)12(9)16/h4-6H,3H2,1-2H3,(H,15,16).
What are the key properties of ethyl 6-fluoro-7-methyl-4-oxo-1H-quinoline-3-carboxylate?
ethyl 6-fluoro-7-methyl-4-oxo-1H-quinoline-3-carboxylate has a molecular weight of 249.24 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-fluoro-7-methyl-4-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 12733854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).