(1-ethyl-6,7,8-trifluoro-5-methyl-4-oxoquinolin-3-yl) hydrogen carbonate

C13H10F3NO4 — CID 70354424

IUPAC(1-ethyl-6,7,8-trifluoro-5-methyl-4-oxoquinolin-3-yl) hydrogen carbonate
SMILESCCn1cc(OC(=O)O)c(=O)c2c(C)c(F)c(F)c(F)c21
InChIInChI=1S/C13H10F3NO4/c1-3-17-4-6(21-13(19)20)12(18)7-5(2)8(14)9(15)10(16)11(7)17/h4H,3H2,1-2H3,(H,19,20)
InChIKeyGSPLLYUMMAHVRK-UHFFFAOYSA-N
MW301.22 g/mol
LogP2.80
Rot. Bonds2

About (1-ethyl-6,7,8-trifluoro-5-methyl-4-oxoquinolin-3-yl) hydrogen carbonate

(1-ethyl-6,7,8-trifluoro-5-methyl-4-oxoquinolin-3-yl) hydrogen carbonate (PubChem CID 70354424) has the molecular formula C13H10F3NO4 and a molecular weight of 301.22 g/mol. Its IUPAC name is (1-ethyl-6,7,8-trifluoro-5-methyl-4-oxoquinolin-3-yl) hydrogen carbonate.

Molecular Properties

Compound Name(1-ethyl-6,7,8-trifluoro-5-methyl-4-oxoquinolin-3-yl) hydrogen carbonate
PubChem CID70354424
Molecular FormulaC13H10F3NO4
Molecular Weight301.22 g/mol
Exact Mass301.06
IUPAC Name(1-ethyl-6,7,8-trifluoro-5-methyl-4-oxoquinolin-3-yl) hydrogen carbonate
SMILESCCn1cc(OC(=O)O)c(=O)c2c(C)c(F)c(F)c(F)c21
InChIInChI=1S/C13H10F3NO4/c1-3-17-4-6(21-13(19)20)12(18)7-5(2)8(14)9(15)10(16)11(7)17/h4H,3H2,1-2H3,(H,19,20)
InChIKeyGSPLLYUMMAHVRK-UHFFFAOYSA-N
XLogP2.80
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-ethyl-6,7,8-trifluoro-5-methyl-4-oxoquinoline-3-carboxylate
CID 14651269
(7-chloro-1-ethyl-8-fluoro-4-oxoquinolin-3-yl) hydrogen carbonate
CID 67847624
[1-ethyl-7-(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)-5,6,8-trifluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70419614
[5,6,7,8-tetrafluoro-1-[(1R,2R)-2-fluorocyclopropyl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67802337
ethyl 1-(2-bromoethyl)-6,7,8-trifluoro-5-methyl-4-oxoquinoline-3-carboxylate
CID 14774106
(1-ethyl-6,7,8-trifluoro-4-oxoquinolin-3-yl) propanoate
CID 175393794
(1-ethyl-7-methyl-4-oxo-1,8-naphthyridin-3-yl) hydrogen carbonate
CID 69164316
[7-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-ethyl-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67938730
ethyl 1-ethenyl-6,7,8-trifluoro-5-methyl-4-oxoquinoline-3-carboxylate
CID 14651281
(1-cyclopropyl-7,8-difluoro-5-methyl-4-oxoquinolin-3-yl) hydrogen carbonate
CID 67847641
[6,7,8-trifluoro-1-(4-methylphenyl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70471182
1-ethyl-3,5,6,7,8-pentamethylquinolin-4-one
CID 54456372

Frequently Asked Questions

What is the IUPAC name of (1-ethyl-6,7,8-trifluoro-5-methyl-4-oxoquinolin-3-yl) hydrogen carbonate?
The IUPAC name of (1-ethyl-6,7,8-trifluoro-5-methyl-4-oxoquinolin-3-yl) hydrogen carbonate (CID 70354424) is (1-ethyl-6,7,8-trifluoro-5-methyl-4-oxoquinolin-3-yl) hydrogen carbonate.
What is the SMILES notation for (1-ethyl-6,7,8-trifluoro-5-methyl-4-oxoquinolin-3-yl) hydrogen carbonate?
The canonical SMILES for (1-ethyl-6,7,8-trifluoro-5-methyl-4-oxoquinolin-3-yl) hydrogen carbonate is CCn1cc(OC(=O)O)c(=O)c2c(C)c(F)c(F)c(F)c21.
What is the InChIKey of (1-ethyl-6,7,8-trifluoro-5-methyl-4-oxoquinolin-3-yl) hydrogen carbonate?
The InChIKey is GSPLLYUMMAHVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO4/c1-3-17-4-6(21-13(19)20)12(18)7-5(2)8(14)9(15)10(16)11(7)17/h4H,3H2,1-2H3,(H,19,20).
What are the key properties of (1-ethyl-6,7,8-trifluoro-5-methyl-4-oxoquinolin-3-yl) hydrogen carbonate?
(1-ethyl-6,7,8-trifluoro-5-methyl-4-oxoquinolin-3-yl) hydrogen carbonate has a molecular weight of 301.22 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-6,7,8-trifluoro-5-methyl-4-oxoquinolin-3-yl) hydrogen carbonate is sourced from PubChem (CID 70354424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).