ethyl 6-fluoro-3-methyl-1-oxo-2H-isoquinoline-4-carboxylate

C13H12FNO3 — CID 138973430

IUPACethyl 6-fluoro-3-methyl-1-oxo-2H-isoquinoline-4-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(=O)c2ccc(F)cc12
InChIInChI=1S/C13H12FNO3/c1-3-18-13(17)11-7(2)15-12(16)9-5-4-8(14)6-10(9)11/h4-6H,3H2,1-2H3,(H,15,16)
InChIKeyKWTPSOHKYFPTBH-UHFFFAOYSA-N
MW249.24 g/mol
LogP2.15
Rot. Bonds2

About ethyl 6-fluoro-3-methyl-1-oxo-2H-isoquinoline-4-carboxylate

ethyl 6-fluoro-3-methyl-1-oxo-2H-isoquinoline-4-carboxylate (PubChem CID 138973430) has the molecular formula C13H12FNO3 and a molecular weight of 249.24 g/mol. Its IUPAC name is ethyl 6-fluoro-3-methyl-1-oxo-2H-isoquinoline-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-fluoro-3-methyl-1-oxo-2H-isoquinoline-4-carboxylate
PubChem CID138973430
Molecular FormulaC13H12FNO3
Molecular Weight249.24 g/mol
Exact Mass249.08
IUPAC Nameethyl 6-fluoro-3-methyl-1-oxo-2H-isoquinoline-4-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(=O)c2ccc(F)cc12
InChIInChI=1S/C13H12FNO3/c1-3-18-13(17)11-7(2)15-12(16)9-5-4-8(14)6-10(9)11/h4-6H,3H2,1-2H3,(H,15,16)
InChIKeyKWTPSOHKYFPTBH-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

Methyl 1-Oxo-2H-Isoquinoline-4-Carboxylate
CID 641184
2-Tert-butyl-1,2,4,10-tetrahydro-3-oxa-10-aza-phenanthren-9-one
CID 72699600
3-Propan-2-yl-1,3,4,5-tetrahydropyrano[4,3-c]isoquinolin-6-one
CID 72699677
Methyl 4-(2-fluorophenyl)-2-methyl-6-oxo-1,4,5,6-tetrahydropyridine-3-carboxylate
CID 2850505
Methyl 2-ethyl-1-oxoisoquinoline-4-carboxylate
CID 100922929
Methyl 1-oxo-2-propylisoquinoline-4-carboxylate
CID 145969777
Methyl 4-(3-fluorophenyl)-2-methyl-6-oxo-1,4,5,6-tetrahydropyridine-3-carboxylate
CID 2853842
Methyl 4-(4-fluorophenyl)-2-methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarboxylate
CID 2727782
Methyl 4-(2,4-difluorophenyl)-2-methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarboxylate
CID 2854420
ethyl 4-(4-fluorophenyl)-6-oxo-2-phenyl-1H-pyridine-3-carboxylate
CID 44471657
ethyl 3-methyl-1-oxo-8-(trifluoromethyl)-2H-isoquinoline-4-carboxylate
CID 138972258
ethyl 3-methyl-1-oxo-6-(trifluoromethyl)-2H-isoquinoline-4-carboxylate
CID 138973631

Frequently Asked Questions

What is the IUPAC name of ethyl 6-fluoro-3-methyl-1-oxo-2H-isoquinoline-4-carboxylate?
The IUPAC name of ethyl 6-fluoro-3-methyl-1-oxo-2H-isoquinoline-4-carboxylate (CID 138973430) is ethyl 6-fluoro-3-methyl-1-oxo-2H-isoquinoline-4-carboxylate.
What is the SMILES notation for ethyl 6-fluoro-3-methyl-1-oxo-2H-isoquinoline-4-carboxylate?
The canonical SMILES for ethyl 6-fluoro-3-methyl-1-oxo-2H-isoquinoline-4-carboxylate is CCOC(=O)c1c(C)[nH]c(=O)c2ccc(F)cc12.
What is the InChIKey of ethyl 6-fluoro-3-methyl-1-oxo-2H-isoquinoline-4-carboxylate?
The InChIKey is KWTPSOHKYFPTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO3/c1-3-18-13(17)11-7(2)15-12(16)9-5-4-8(14)6-10(9)11/h4-6H,3H2,1-2H3,(H,15,16).
What are the key properties of ethyl 6-fluoro-3-methyl-1-oxo-2H-isoquinoline-4-carboxylate?
ethyl 6-fluoro-3-methyl-1-oxo-2H-isoquinoline-4-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-3-methyl-1-oxo-2H-isoquinoline-4-carboxylate is sourced from PubChem (CID 138973430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).