ethyl 3-methyl-1-oxo-6-(trifluoromethyl)-2H-isoquinoline-4-carboxylate

C14H12F3NO3 — CID 138973631

IUPACethyl 3-methyl-1-oxo-6-(trifluoromethyl)-2H-isoquinoline-4-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(=O)c2ccc(C(F)(F)F)cc12
InChIInChI=1S/C14H12F3NO3/c1-3-21-13(20)11-7(2)18-12(19)9-5-4-8(6-10(9)11)14(15,16)17/h4-6H,3H2,1-2H3,(H,18,19)
InChIKeyOYOKSLSBBZKMMM-UHFFFAOYSA-N
MW299.25 g/mol
LogP3.03
Rot. Bonds2

About ethyl 3-methyl-1-oxo-6-(trifluoromethyl)-2H-isoquinoline-4-carboxylate

ethyl 3-methyl-1-oxo-6-(trifluoromethyl)-2H-isoquinoline-4-carboxylate (PubChem CID 138973631) has the molecular formula C14H12F3NO3 and a molecular weight of 299.25 g/mol. Its IUPAC name is ethyl 3-methyl-1-oxo-6-(trifluoromethyl)-2H-isoquinoline-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-1-oxo-6-(trifluoromethyl)-2H-isoquinoline-4-carboxylate
PubChem CID138973631
Molecular FormulaC14H12F3NO3
Molecular Weight299.25 g/mol
Exact Mass299.08
IUPAC Nameethyl 3-methyl-1-oxo-6-(trifluoromethyl)-2H-isoquinoline-4-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(=O)c2ccc(C(F)(F)F)cc12
InChIInChI=1S/C14H12F3NO3/c1-3-21-13(20)11-7(2)18-12(19)9-5-4-8(6-10(9)11)14(15,16)17/h4-6H,3H2,1-2H3,(H,18,19)
InChIKeyOYOKSLSBBZKMMM-UHFFFAOYSA-N
XLogP3.03
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-Methylbenzyl 2-methyl-6-oxo-4-[2-(trifluoromethyl)phenyl]-1,4,5,6-tetrahydropyridine-3-carboxylate
CID 15989834
ethyl 3-methyl-1-oxo-8-(trifluoromethyl)-2H-isoquinoline-4-carboxylate
CID 138972258
ethyl 6-fluoro-3-methyl-1-oxo-2H-isoquinoline-4-carboxylate
CID 138973430
ethyl 2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate
CID 139241446
1,2-Dihydro-3-methyl-1-oxo-4-isoquinolinecarboxylic acid ethyl ester
CID 12677994
tert-butyl 3-methyl-1-oxo-2H-isoquinoline-4-carboxylate
CID 101478644
ethyl 1-oxo-3-propyl-2H-isoquinoline-4-carboxylate
CID 101478649
Methyl 2-methyl-6-oxo-4-[2-(trifluoromethyl)phenyl]-1,4,5,6-tetrahydropyridine-3-carboxylate
CID 2853894
2-Phenylethyl 2-methyl-6-oxo-4-[2-(trifluoromethyl)phenyl]-1,4,5,6-tetrahydropyridine-3-carboxylate
CID 2884214
Ethyl 2-methyl-6-oxo-4-[2-(trifluoromethyl)phenyl]-1,4,5,6-tetrahydro-3-pyridinecarboxylate
CID 3754011
2-Methylpropyl 2-methyl-6-oxo-4-[2-(trifluoromethyl)phenyl]-1,4,5,6-tetrahydropyridine-3-carboxylate
CID 17060634
Ethyl 5-[(2,2-dimethylpropanoylamino)methyl]-2-(trifluoromethyl)benzoate
CID 58483479

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-1-oxo-6-(trifluoromethyl)-2H-isoquinoline-4-carboxylate?
The IUPAC name of ethyl 3-methyl-1-oxo-6-(trifluoromethyl)-2H-isoquinoline-4-carboxylate (CID 138973631) is ethyl 3-methyl-1-oxo-6-(trifluoromethyl)-2H-isoquinoline-4-carboxylate.
What is the SMILES notation for ethyl 3-methyl-1-oxo-6-(trifluoromethyl)-2H-isoquinoline-4-carboxylate?
The canonical SMILES for ethyl 3-methyl-1-oxo-6-(trifluoromethyl)-2H-isoquinoline-4-carboxylate is CCOC(=O)c1c(C)[nH]c(=O)c2ccc(C(F)(F)F)cc12.
What is the InChIKey of ethyl 3-methyl-1-oxo-6-(trifluoromethyl)-2H-isoquinoline-4-carboxylate?
The InChIKey is OYOKSLSBBZKMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO3/c1-3-21-13(20)11-7(2)18-12(19)9-5-4-8(6-10(9)11)14(15,16)17/h4-6H,3H2,1-2H3,(H,18,19).
What are the key properties of ethyl 3-methyl-1-oxo-6-(trifluoromethyl)-2H-isoquinoline-4-carboxylate?
ethyl 3-methyl-1-oxo-6-(trifluoromethyl)-2H-isoquinoline-4-carboxylate has a molecular weight of 299.25 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-1-oxo-6-(trifluoromethyl)-2H-isoquinoline-4-carboxylate is sourced from PubChem (CID 138973631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).