4-hydroxy-7-methyl-1-oxo-2H-isoquinoline-3-carboxylic acid

C11H9NO4 — CID 54703481

IUPAC4-hydroxy-7-methyl-1-oxo-2H-isoquinoline-3-carboxylic acid
SMILESCc1ccc2c(O)c(C(=O)O)[nH]c(=O)c2c1
InChIInChI=1S/C11H9NO4/c1-5-2-3-6-7(4-5)10(14)12-8(9(6)13)11(15)16/h2-4,13H,1H3,(H,12,14)(H,15,16)
InChIKeyGCXHNWUKEKOPJV-UHFFFAOYSA-N
MW219.20 g/mol
LogP1.24
Rot. Bonds1

About 4-hydroxy-7-methyl-1-oxo-2H-isoquinoline-3-carboxylic acid

4-hydroxy-7-methyl-1-oxo-2H-isoquinoline-3-carboxylic acid (PubChem CID 54703481) has the molecular formula C11H9NO4 and a molecular weight of 219.20 g/mol. Its IUPAC name is 4-hydroxy-7-methyl-1-oxo-2H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-7-methyl-1-oxo-2H-isoquinoline-3-carboxylic acid
PubChem CID54703481
Molecular FormulaC11H9NO4
Molecular Weight219.20 g/mol
Exact Mass219.05
IUPAC Name4-hydroxy-7-methyl-1-oxo-2H-isoquinoline-3-carboxylic acid
SMILESCc1ccc2c(O)c(C(=O)O)[nH]c(=O)c2c1
InChIInChI=1S/C11H9NO4/c1-5-2-3-6-7(4-5)10(14)12-8(9(6)13)11(15)16/h2-4,13H,1H3,(H,12,14)(H,15,16)
InChIKeyGCXHNWUKEKOPJV-UHFFFAOYSA-N
XLogP1.24
TPSA90.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-7-methyl-1-oxo-2H-isoquinoline-3-carboxylic acid?
The IUPAC name of 4-hydroxy-7-methyl-1-oxo-2H-isoquinoline-3-carboxylic acid (CID 54703481) is 4-hydroxy-7-methyl-1-oxo-2H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 4-hydroxy-7-methyl-1-oxo-2H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 4-hydroxy-7-methyl-1-oxo-2H-isoquinoline-3-carboxylic acid is Cc1ccc2c(O)c(C(=O)O)[nH]c(=O)c2c1.
What is the InChIKey of 4-hydroxy-7-methyl-1-oxo-2H-isoquinoline-3-carboxylic acid?
The InChIKey is GCXHNWUKEKOPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO4/c1-5-2-3-6-7(4-5)10(14)12-8(9(6)13)11(15)16/h2-4,13H,1H3,(H,12,14)(H,15,16).
What are the key properties of 4-hydroxy-7-methyl-1-oxo-2H-isoquinoline-3-carboxylic acid?
4-hydroxy-7-methyl-1-oxo-2H-isoquinoline-3-carboxylic acid has a molecular weight of 219.20 g/mol, XLogP of 1.24, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-7-methyl-1-oxo-2H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 54703481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).