isoquinoline-6-carboxylic acid

C10H7NO2 — CID 22128831

IUPACisoquinoline-6-carboxylic acid
SMILESO=C(O)c1ccc2cnccc2c1
InChIInChI=1S/C10H7NO2/c12-10(13)8-1-2-9-6-11-4-3-7(9)5-8/h1-6H,(H,12,13)
InChIKeyADAHADRJWVCICR-UHFFFAOYSA-N
MW173.17 g/mol
LogP1.93
Rot. Bonds1

About isoquinoline-6-carboxylic acid

isoquinoline-6-carboxylic acid (PubChem CID 22128831) has the molecular formula C10H7NO2 and a molecular weight of 173.17 g/mol. Its IUPAC name is isoquinoline-6-carboxylic acid.

Molecular Properties

Compound Nameisoquinoline-6-carboxylic acid
PubChem CID22128831
Molecular FormulaC10H7NO2
Molecular Weight173.17 g/mol
Exact Mass173.05
IUPAC Nameisoquinoline-6-carboxylic acid
SMILESO=C(O)c1ccc2cnccc2c1
InChIInChI=1S/C10H7NO2/c12-10(13)8-1-2-9-6-11-4-3-7(9)5-8/h1-6H,(H,12,13)
InChIKeyADAHADRJWVCICR-UHFFFAOYSA-N
XLogP1.93
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of isoquinoline-6-carboxylic acid?
The IUPAC name of isoquinoline-6-carboxylic acid (CID 22128831) is isoquinoline-6-carboxylic acid.
What is the SMILES notation for isoquinoline-6-carboxylic acid?
The canonical SMILES for isoquinoline-6-carboxylic acid is O=C(O)c1ccc2cnccc2c1.
What is the InChIKey of isoquinoline-6-carboxylic acid?
The InChIKey is ADAHADRJWVCICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO2/c12-10(13)8-1-2-9-6-11-4-3-7(9)5-8/h1-6H,(H,12,13).
What are the key properties of isoquinoline-6-carboxylic acid?
isoquinoline-6-carboxylic acid has a molecular weight of 173.17 g/mol, XLogP of 1.93, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinoline-6-carboxylic acid is sourced from PubChem (CID 22128831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).