5-methylisoquinoline-1-carboxylic acid

C11H9NO2 — CID 82405555

IUPAC5-methylisoquinoline-1-carboxylic acid
SMILESCc1cccc2c(C(=O)O)nccc12
InChIInChI=1S/C11H9NO2/c1-7-3-2-4-9-8(7)5-6-12-10(9)11(13)14/h2-6H,1H3,(H,13,14)
InChIKeyLPOPIJMVSXLDBN-UHFFFAOYSA-N
MW187.20 g/mol
LogP2.24
Rot. Bonds1

About 5-methylisoquinoline-1-carboxylic acid

5-methylisoquinoline-1-carboxylic acid (PubChem CID 82405555) has the molecular formula C11H9NO2 and a molecular weight of 187.20 g/mol. Its IUPAC name is 5-methylisoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name5-methylisoquinoline-1-carboxylic acid
PubChem CID82405555
Molecular FormulaC11H9NO2
Molecular Weight187.20 g/mol
Exact Mass187.06
IUPAC Name5-methylisoquinoline-1-carboxylic acid
SMILESCc1cccc2c(C(=O)O)nccc12
InChIInChI=1S/C11H9NO2/c1-7-3-2-4-9-8(7)5-6-12-10(9)11(13)14/h2-6H,1H3,(H,13,14)
InChIKeyLPOPIJMVSXLDBN-UHFFFAOYSA-N
XLogP2.24
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methylisoquinoline-1-carboxylic acid?
The IUPAC name of 5-methylisoquinoline-1-carboxylic acid (CID 82405555) is 5-methylisoquinoline-1-carboxylic acid.
What is the SMILES notation for 5-methylisoquinoline-1-carboxylic acid?
The canonical SMILES for 5-methylisoquinoline-1-carboxylic acid is Cc1cccc2c(C(=O)O)nccc12.
What is the InChIKey of 5-methylisoquinoline-1-carboxylic acid?
The InChIKey is LPOPIJMVSXLDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2/c1-7-3-2-4-9-8(7)5-6-12-10(9)11(13)14/h2-6H,1H3,(H,13,14).
What are the key properties of 5-methylisoquinoline-1-carboxylic acid?
5-methylisoquinoline-1-carboxylic acid has a molecular weight of 187.20 g/mol, XLogP of 2.24, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylisoquinoline-1-carboxylic acid is sourced from PubChem (CID 82405555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).