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

C11H9NO3 — CID 641184

IUPACmethyl 1-oxo-2H-isoquinoline-4-carboxylate
SMILESCOC(=O)c1c[nH]c(=O)c2ccccc12
InChIInChI=1S/C11H9NO3/c1-15-11(14)9-6-12-10(13)8-5-3-2-4-7(8)9/h2-6H,1H3,(H,12,13)
InChIKeyHLIJPUALSQELGB-UHFFFAOYSA-N
MW203.20 g/mol
LogP1.31
Rot. Bonds1

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

methyl 1-oxo-2H-isoquinoline-4-carboxylate (PubChem CID 641184) has the molecular formula C11H9NO3 and a molecular weight of 203.20 g/mol. Its IUPAC name is methyl 1-oxo-2H-isoquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-oxo-2H-isoquinoline-4-carboxylate
PubChem CID641184
Molecular FormulaC11H9NO3
Molecular Weight203.20 g/mol
Exact Mass203.06
IUPAC Namemethyl 1-oxo-2H-isoquinoline-4-carboxylate
SMILESCOC(=O)c1c[nH]c(=O)c2ccccc12
InChIInChI=1S/C11H9NO3/c1-15-11(14)9-6-12-10(13)8-5-3-2-4-7(8)9/h2-6H,1H3,(H,12,13)
InChIKeyHLIJPUALSQELGB-UHFFFAOYSA-N
XLogP1.31
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-oxo-2H-isoquinoline-4-carboxylate?
The IUPAC name of methyl 1-oxo-2H-isoquinoline-4-carboxylate (CID 641184) is methyl 1-oxo-2H-isoquinoline-4-carboxylate.
What is the SMILES notation for methyl 1-oxo-2H-isoquinoline-4-carboxylate?
The canonical SMILES for methyl 1-oxo-2H-isoquinoline-4-carboxylate is COC(=O)c1c[nH]c(=O)c2ccccc12.
What is the InChIKey of methyl 1-oxo-2H-isoquinoline-4-carboxylate?
The InChIKey is HLIJPUALSQELGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO3/c1-15-11(14)9-6-12-10(13)8-5-3-2-4-7(8)9/h2-6H,1H3,(H,12,13).
What are the key properties of methyl 1-oxo-2H-isoquinoline-4-carboxylate?
methyl 1-oxo-2H-isoquinoline-4-carboxylate has a molecular weight of 203.20 g/mol, XLogP of 1.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-oxo-2H-isoquinoline-4-carboxylate is sourced from PubChem (CID 641184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).