2-isoquinolin-6-yloxypropanoic acid

C12H11NO3 — CID 82580346

IUPAC2-isoquinolin-6-yloxypropanoic acid
SMILESCC(Oc1ccc2cnccc2c1)C(=O)O
InChIInChI=1S/C12H11NO3/c1-8(12(14)15)16-11-3-2-10-7-13-5-4-9(10)6-11/h2-8H,1H3,(H,14,15)
InChIKeyYZEDMZWSVMKQSW-UHFFFAOYSA-N
MW217.22 g/mol
LogP2.09
Rot. Bonds3

About 2-isoquinolin-6-yloxypropanoic acid

2-isoquinolin-6-yloxypropanoic acid (PubChem CID 82580346) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is 2-isoquinolin-6-yloxypropanoic acid.

Molecular Properties

Compound Name2-isoquinolin-6-yloxypropanoic acid
PubChem CID82580346
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name2-isoquinolin-6-yloxypropanoic acid
SMILESCC(Oc1ccc2cnccc2c1)C(=O)O
InChIInChI=1S/C12H11NO3/c1-8(12(14)15)16-11-3-2-10-7-13-5-4-9(10)6-11/h2-8H,1H3,(H,14,15)
InChIKeyYZEDMZWSVMKQSW-UHFFFAOYSA-N
XLogP2.09
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-isoquinolin-6-yloxypropanoic acid?
The IUPAC name of 2-isoquinolin-6-yloxypropanoic acid (CID 82580346) is 2-isoquinolin-6-yloxypropanoic acid.
What is the SMILES notation for 2-isoquinolin-6-yloxypropanoic acid?
The canonical SMILES for 2-isoquinolin-6-yloxypropanoic acid is CC(Oc1ccc2cnccc2c1)C(=O)O.
What is the InChIKey of 2-isoquinolin-6-yloxypropanoic acid?
The InChIKey is YZEDMZWSVMKQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c1-8(12(14)15)16-11-3-2-10-7-13-5-4-9(10)6-11/h2-8H,1H3,(H,14,15).
What are the key properties of 2-isoquinolin-6-yloxypropanoic acid?
2-isoquinolin-6-yloxypropanoic acid has a molecular weight of 217.22 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isoquinolin-6-yloxypropanoic acid is sourced from PubChem (CID 82580346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).