3-isoquinolin-1-ylprop-2-ynoic acid

C12H7NO2 — CID 64535369

IUPAC3-isoquinolin-1-ylprop-2-ynoic acid
SMILESO=C(O)C#Cc1nccc2ccccc12
InChIInChI=1S/C12H7NO2/c14-12(15)6-5-11-10-4-2-1-3-9(10)7-8-13-11/h1-4,7-8H,(H,14,15)
InChIKeyFWXBYIZUAXQRHV-UHFFFAOYSA-N
MW197.19 g/mol
LogP1.67
Rot. Bonds

About 3-isoquinolin-1-ylprop-2-ynoic acid

3-isoquinolin-1-ylprop-2-ynoic acid (PubChem CID 64535369) has the molecular formula C12H7NO2 and a molecular weight of 197.19 g/mol. Its IUPAC name is 3-isoquinolin-1-ylprop-2-ynoic acid.

Molecular Properties

Compound Name3-isoquinolin-1-ylprop-2-ynoic acid
PubChem CID64535369
Molecular FormulaC12H7NO2
Molecular Weight197.19 g/mol
Exact Mass197.05
IUPAC Name3-isoquinolin-1-ylprop-2-ynoic acid
SMILESO=C(O)C#Cc1nccc2ccccc12
InChIInChI=1S/C12H7NO2/c14-12(15)6-5-11-10-4-2-1-3-9(10)7-8-13-11/h1-4,7-8H,(H,14,15)
InChIKeyFWXBYIZUAXQRHV-UHFFFAOYSA-N
XLogP1.67
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-isoquinolin-1-ylprop-2-ynoic acid?
The IUPAC name of 3-isoquinolin-1-ylprop-2-ynoic acid (CID 64535369) is 3-isoquinolin-1-ylprop-2-ynoic acid.
What is the SMILES notation for 3-isoquinolin-1-ylprop-2-ynoic acid?
The canonical SMILES for 3-isoquinolin-1-ylprop-2-ynoic acid is O=C(O)C#Cc1nccc2ccccc12.
What is the InChIKey of 3-isoquinolin-1-ylprop-2-ynoic acid?
The InChIKey is FWXBYIZUAXQRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7NO2/c14-12(15)6-5-11-10-4-2-1-3-9(10)7-8-13-11/h1-4,7-8H,(H,14,15).
What are the key properties of 3-isoquinolin-1-ylprop-2-ynoic acid?
3-isoquinolin-1-ylprop-2-ynoic acid has a molecular weight of 197.19 g/mol, XLogP of 1.67, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isoquinolin-1-ylprop-2-ynoic acid is sourced from PubChem (CID 64535369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).