2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

C11H11NO3 — CID 86767718

IUPAC2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCN1CC(C(=O)O)c2ccccc2C1=O
InChIInChI=1S/C11H11NO3/c1-12-6-9(11(14)15)7-4-2-3-5-8(7)10(12)13/h2-5,9H,6H2,1H3,(H,14,15)
InChIKeyJNHXWZJXAAFTCW-UHFFFAOYSA-N
MW205.21 g/mol
LogP0.94
Rot. Bonds1

About 2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 86767718) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is 2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID86767718
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Name2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCN1CC(C(=O)O)c2ccccc2C1=O
InChIInChI=1S/C11H11NO3/c1-12-6-9(11(14)15)7-4-2-3-5-8(7)10(12)13/h2-5,9H,6H2,1H3,(H,14,15)
InChIKeyJNHXWZJXAAFTCW-UHFFFAOYSA-N
XLogP0.94
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of 2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (CID 86767718) is 2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for 2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for 2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is CN1CC(C(=O)O)c2ccccc2C1=O.
What is the InChIKey of 2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is JNHXWZJXAAFTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c1-12-6-9(11(14)15)7-4-2-3-5-8(7)10(12)13/h2-5,9H,6H2,1H3,(H,14,15).
What are the key properties of 2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 205.21 g/mol, XLogP of 0.94, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 86767718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).