methyl 4-hydroxy-2-methyl-1-oxoisoquinoline-3-carboxylate

C12H11NO4 — CID 54684295

IUPACmethyl 4-hydroxy-2-methyl-1-oxoisoquinoline-3-carboxylate
SMILESCOC(=O)c1c(O)c2ccccc2c(=O)n1C
InChIInChI=1S/C12H11NO4/c1-13-9(12(16)17-2)10(14)7-5-3-4-6-8(7)11(13)15/h3-6,14H,1-2H3
InChIKeyXWTFDPRPTPQOOQ-UHFFFAOYSA-N
MW233.22 g/mol
LogP1.03
Rot. Bonds1

About methyl 4-hydroxy-2-methyl-1-oxoisoquinoline-3-carboxylate

methyl 4-hydroxy-2-methyl-1-oxoisoquinoline-3-carboxylate (PubChem CID 54684295) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is methyl 4-hydroxy-2-methyl-1-oxoisoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-hydroxy-2-methyl-1-oxoisoquinoline-3-carboxylate
PubChem CID54684295
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Namemethyl 4-hydroxy-2-methyl-1-oxoisoquinoline-3-carboxylate
SMILESCOC(=O)c1c(O)c2ccccc2c(=O)n1C
InChIInChI=1S/C12H11NO4/c1-13-9(12(16)17-2)10(14)7-5-3-4-6-8(7)11(13)15/h3-6,14H,1-2H3
InChIKeyXWTFDPRPTPQOOQ-UHFFFAOYSA-N
XLogP1.03
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-2-methyl-1-oxoisoquinoline-3-carboxylate?
The IUPAC name of methyl 4-hydroxy-2-methyl-1-oxoisoquinoline-3-carboxylate (CID 54684295) is methyl 4-hydroxy-2-methyl-1-oxoisoquinoline-3-carboxylate.
What is the SMILES notation for methyl 4-hydroxy-2-methyl-1-oxoisoquinoline-3-carboxylate?
The canonical SMILES for methyl 4-hydroxy-2-methyl-1-oxoisoquinoline-3-carboxylate is COC(=O)c1c(O)c2ccccc2c(=O)n1C.
What is the InChIKey of methyl 4-hydroxy-2-methyl-1-oxoisoquinoline-3-carboxylate?
The InChIKey is XWTFDPRPTPQOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c1-13-9(12(16)17-2)10(14)7-5-3-4-6-8(7)11(13)15/h3-6,14H,1-2H3.
What are the key properties of methyl 4-hydroxy-2-methyl-1-oxoisoquinoline-3-carboxylate?
methyl 4-hydroxy-2-methyl-1-oxoisoquinoline-3-carboxylate has a molecular weight of 233.22 g/mol, XLogP of 1.03, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-2-methyl-1-oxoisoquinoline-3-carboxylate is sourced from PubChem (CID 54684295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).