methyl 4-hydroxy-1-oxo-2H-isoquinoline-3-carboxylate

C11H9NO4 — CID 788106

IUPACmethyl 4-hydroxy-1-oxo-2H-isoquinoline-3-carboxylate
SMILESCOC(=O)c1[nH]c(=O)c2ccccc2c1O
InChIInChI=1S/C11H9NO4/c1-16-11(15)8-9(13)6-4-2-3-5-7(6)10(14)12-8/h2-5,13H,1H3,(H,12,14)
InChIKeyJOURGLFWVLLAPY-UHFFFAOYSA-N
MW219.20 g/mol
LogP1.02
Rot. Bonds1

About methyl 4-hydroxy-1-oxo-2H-isoquinoline-3-carboxylate

methyl 4-hydroxy-1-oxo-2H-isoquinoline-3-carboxylate (PubChem CID 788106) has the molecular formula C11H9NO4 and a molecular weight of 219.20 g/mol. Its IUPAC name is methyl 4-hydroxy-1-oxo-2H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-hydroxy-1-oxo-2H-isoquinoline-3-carboxylate
PubChem CID788106
Molecular FormulaC11H9NO4
Molecular Weight219.20 g/mol
Exact Mass219.05
IUPAC Namemethyl 4-hydroxy-1-oxo-2H-isoquinoline-3-carboxylate
SMILESCOC(=O)c1[nH]c(=O)c2ccccc2c1O
InChIInChI=1S/C11H9NO4/c1-16-11(15)8-9(13)6-4-2-3-5-7(6)10(14)12-8/h2-5,13H,1H3,(H,12,14)
InChIKeyJOURGLFWVLLAPY-UHFFFAOYSA-N
XLogP1.02
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 4-hydroxy-1-oxo-1,2-dihydroisoquinoline-3-carboxylate
CID 231919
Methyl 1-oxo-1,2-dihydroisoquinoline-3-carboxylate
CID 641183
methyl 1-oxo-4-phenylmethoxy-2H-isoquinoline-3-carboxylate
CID 2095769
N-(4-methyl-2-oxo-6-phenyl-2H-pyran-3-yl)benzenecarboxamide
CID 391942
3-benzoyl-4-hydroxy-1(2H)-isoquinolinone
CID 136274369
4-Hydroxy-3-phenyl-2H-isoquinolin-1-one
CID 4271052
4-Hydroxy-1-oxo-1,2-dihydroisoquinoline-3-carboxamide
CID 54723891
N-[5-(1-hydroxyethyl)-6-methyl-2-oxo-2H-pyran-3-yl]benzenecarboxamide
CID 3780844
Methyl 2-[(3-hydroxy-1,4-dioxo-2-naphthyl)amino]propanoate
CID 15955829
3-(4-Fluoro-phenyl)-4-hydroxy-2H-isoquinolin-1-one
CID 44315705
Methyl 2-[(1-hydroxy-3,4-dioxonaphthalen-2-yl)amino]acetate
CID 44405521
Methyl 4-hydroxy-2-methyl-1-oxoisoquinoline-3-carboxylate
CID 54684295

Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-1-oxo-2H-isoquinoline-3-carboxylate?
The IUPAC name of methyl 4-hydroxy-1-oxo-2H-isoquinoline-3-carboxylate (CID 788106) is methyl 4-hydroxy-1-oxo-2H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 4-hydroxy-1-oxo-2H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl 4-hydroxy-1-oxo-2H-isoquinoline-3-carboxylate is COC(=O)c1[nH]c(=O)c2ccccc2c1O.
What is the InChIKey of methyl 4-hydroxy-1-oxo-2H-isoquinoline-3-carboxylate?
The InChIKey is JOURGLFWVLLAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO4/c1-16-11(15)8-9(13)6-4-2-3-5-7(6)10(14)12-8/h2-5,13H,1H3,(H,12,14).
What are the key properties of methyl 4-hydroxy-1-oxo-2H-isoquinoline-3-carboxylate?
methyl 4-hydroxy-1-oxo-2H-isoquinoline-3-carboxylate has a molecular weight of 219.20 g/mol, XLogP of 1.02, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-1-oxo-2H-isoquinoline-3-carboxylate is sourced from PubChem (CID 788106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).