4-ethyl-1-oxo-2H-isoquinoline-5-carboxylic acid

C12H11NO3 — CID 115063502

IUPAC4-ethyl-1-oxo-2H-isoquinoline-5-carboxylic acid
SMILESCCc1c[nH]c(=O)c2cccc(C(=O)O)c12
InChIInChI=1S/C12H11NO3/c1-2-7-6-13-11(14)8-4-3-5-9(10(7)8)12(15)16/h3-6H,2H2,1H3,(H,13,14)(H,15,16)
InChIKeyWKXAVBIMUGIBTH-UHFFFAOYSA-N
MW217.22 g/mol
LogP1.79
Rot. Bonds2

About 4-ethyl-1-oxo-2H-isoquinoline-5-carboxylic acid

4-ethyl-1-oxo-2H-isoquinoline-5-carboxylic acid (PubChem CID 115063502) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is 4-ethyl-1-oxo-2H-isoquinoline-5-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-1-oxo-2H-isoquinoline-5-carboxylic acid
PubChem CID115063502
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name4-ethyl-1-oxo-2H-isoquinoline-5-carboxylic acid
SMILESCCc1c[nH]c(=O)c2cccc(C(=O)O)c12
InChIInChI=1S/C12H11NO3/c1-2-7-6-13-11(14)8-4-3-5-9(10(7)8)12(15)16/h3-6H,2H2,1H3,(H,13,14)(H,15,16)
InChIKeyWKXAVBIMUGIBTH-UHFFFAOYSA-N
XLogP1.79
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-ethyl-5-fluoro-2H-isoquinolin-1-one
CID 115063173
5-methoxy-1-oxo-2H-isoquinoline-4-carboxylic acid
CID 84684368
2-methylbenzene-1,3-dicarboxylic acid;1-oxo-2H-isoquinoline-4-carboxylic acid
CID 174724363
3-(ethylsulfonylmethyl)-1H-indole-4-carboxylic acid
CID 117171550
4-ethyl-5-piperidin-4-yloxy-2H-isoquinolin-1-one
CID 10265259
3-[(dimethylamino)methyl]-1H-indole-7-carboxylic acid
CID 593496
2-(8-ethyl-4-oxo-1H-quinolin-3-yl)acetic acid
CID 84694419
2-ethyl-3-(hydroxymethyl)benzoic acid
CID 141102852
ethanol;5,6,7,8-tetramethylnaphthalene-1-carboxylic acid
CID 174362304
2-ethylbenzoic acid;tungsten
CID 23518478
3-(propan-2-ylsulfonylmethyl)-1H-indole-7-carboxylic acid
CID 117182125
5-(aminomethyl)-4-tert-butyl-2H-isoquinolin-1-one
CID 115063498

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-oxo-2H-isoquinoline-5-carboxylic acid?
The IUPAC name of 4-ethyl-1-oxo-2H-isoquinoline-5-carboxylic acid (CID 115063502) is 4-ethyl-1-oxo-2H-isoquinoline-5-carboxylic acid.
What is the SMILES notation for 4-ethyl-1-oxo-2H-isoquinoline-5-carboxylic acid?
The canonical SMILES for 4-ethyl-1-oxo-2H-isoquinoline-5-carboxylic acid is CCc1c[nH]c(=O)c2cccc(C(=O)O)c12.
What is the InChIKey of 4-ethyl-1-oxo-2H-isoquinoline-5-carboxylic acid?
The InChIKey is WKXAVBIMUGIBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c1-2-7-6-13-11(14)8-4-3-5-9(10(7)8)12(15)16/h3-6H,2H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 4-ethyl-1-oxo-2H-isoquinoline-5-carboxylic acid?
4-ethyl-1-oxo-2H-isoquinoline-5-carboxylic acid has a molecular weight of 217.22 g/mol, XLogP of 1.79, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-oxo-2H-isoquinoline-5-carboxylic acid is sourced from PubChem (CID 115063502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).