4-ethyl-2-methyl-1-oxoisoquinoline-6-carboxylic acid

C13H13NO3 — CID 115063526

IUPAC4-ethyl-2-methyl-1-oxoisoquinoline-6-carboxylic acid
SMILESCCc1cn(C)c(=O)c2ccc(C(=O)O)cc12
InChIInChI=1S/C13H13NO3/c1-3-8-7-14(2)12(15)10-5-4-9(13(16)17)6-11(8)10/h4-7H,3H2,1-2H3,(H,16,17)
InChIKeyYUVKVJVWRFNAAG-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.80
Rot. Bonds2

About 4-ethyl-2-methyl-1-oxoisoquinoline-6-carboxylic acid

4-ethyl-2-methyl-1-oxoisoquinoline-6-carboxylic acid (PubChem CID 115063526) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 4-ethyl-2-methyl-1-oxoisoquinoline-6-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-2-methyl-1-oxoisoquinoline-6-carboxylic acid
PubChem CID115063526
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name4-ethyl-2-methyl-1-oxoisoquinoline-6-carboxylic acid
SMILESCCc1cn(C)c(=O)c2ccc(C(=O)O)cc12
InChIInChI=1S/C13H13NO3/c1-3-8-7-14(2)12(15)10-5-4-9(13(16)17)6-11(8)10/h4-7H,3H2,1-2H3,(H,16,17)
InChIKeyYUVKVJVWRFNAAG-UHFFFAOYSA-N
XLogP1.80
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-ethyl-2-methyl-1-oxoisoquinoline-7-carboxylate
CID 170901635
4-ethyl-6-methoxy-2-methylisoquinolin-1-one
CID 115063438
7-amino-4-ethyl-2-methylisoquinolin-1-one
CID 115063556
4-ethyl-7-fluoro-2-methylisoquinolin-1-one
CID 115063450
4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-methyl-1-oxoisoquinoline-7-carboxylic acid
CID 139370779
8-ethylnaphthalene-2-carboxylic acid
CID 151555828
1-(2-aminoethyl)-3,7-diethylindole-5-carboxylic acid
CID 83945917
1-methyl-3-[(4-methylphenoxy)methyl]indole-6-carboxylic acid
CID 117178698
1-methyl-3-[(4-methylphenoxy)methyl]indole-5-carboxylic acid
CID 117175310
3-[(4-chlorophenoxy)methyl]-1-methylindole-6-carboxylic acid
CID 117178702
3,7-diethyl-1-(3-hydroxypropyl)indole-5-carboxylic acid
CID 83945897
4-ethyl-3-[(1-methyl-6-oxo-3-pyridinyl)sulfamoyl]benzoic acid
CID 56796410

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-methyl-1-oxoisoquinoline-6-carboxylic acid?
The IUPAC name of 4-ethyl-2-methyl-1-oxoisoquinoline-6-carboxylic acid (CID 115063526) is 4-ethyl-2-methyl-1-oxoisoquinoline-6-carboxylic acid.
What is the SMILES notation for 4-ethyl-2-methyl-1-oxoisoquinoline-6-carboxylic acid?
The canonical SMILES for 4-ethyl-2-methyl-1-oxoisoquinoline-6-carboxylic acid is CCc1cn(C)c(=O)c2ccc(C(=O)O)cc12.
What is the InChIKey of 4-ethyl-2-methyl-1-oxoisoquinoline-6-carboxylic acid?
The InChIKey is YUVKVJVWRFNAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-3-8-7-14(2)12(15)10-5-4-9(13(16)17)6-11(8)10/h4-7H,3H2,1-2H3,(H,16,17).
What are the key properties of 4-ethyl-2-methyl-1-oxoisoquinoline-6-carboxylic acid?
4-ethyl-2-methyl-1-oxoisoquinoline-6-carboxylic acid has a molecular weight of 231.25 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-methyl-1-oxoisoquinoline-6-carboxylic acid is sourced from PubChem (CID 115063526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).