7-prop-2-ynoxyisoquinoline-3-carboxylic acid

C13H9NO3 — CID 91044374

IUPAC7-prop-2-ynoxyisoquinoline-3-carboxylic acid
SMILESC#CCOc1ccc2cc(C(=O)O)ncc2c1
InChIInChI=1S/C13H9NO3/c1-2-5-17-11-4-3-9-7-12(13(15)16)14-8-10(9)6-11/h1,3-4,6-8H,5H2,(H,15,16)
InChIKeyPLIVHUNKWKMOPM-UHFFFAOYSA-N
MW227.22 g/mol
LogP1.95
Rot. Bonds3

About 7-prop-2-ynoxyisoquinoline-3-carboxylic acid

7-prop-2-ynoxyisoquinoline-3-carboxylic acid (PubChem CID 91044374) has the molecular formula C13H9NO3 and a molecular weight of 227.22 g/mol. Its IUPAC name is 7-prop-2-ynoxyisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-prop-2-ynoxyisoquinoline-3-carboxylic acid
PubChem CID91044374
Molecular FormulaC13H9NO3
Molecular Weight227.22 g/mol
Exact Mass227.06
IUPAC Name7-prop-2-ynoxyisoquinoline-3-carboxylic acid
SMILESC#CCOc1ccc2cc(C(=O)O)ncc2c1
InChIInChI=1S/C13H9NO3/c1-2-5-17-11-4-3-9-7-12(13(15)16)14-8-10(9)6-11/h1,3-4,6-8H,5H2,(H,15,16)
InChIKeyPLIVHUNKWKMOPM-UHFFFAOYSA-N
XLogP1.95
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 7-prop-2-ynoxyisoquinoline-3-carboxylic acid?
The IUPAC name of 7-prop-2-ynoxyisoquinoline-3-carboxylic acid (CID 91044374) is 7-prop-2-ynoxyisoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-prop-2-ynoxyisoquinoline-3-carboxylic acid?
The canonical SMILES for 7-prop-2-ynoxyisoquinoline-3-carboxylic acid is C#CCOc1ccc2cc(C(=O)O)ncc2c1.
What is the InChIKey of 7-prop-2-ynoxyisoquinoline-3-carboxylic acid?
The InChIKey is PLIVHUNKWKMOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO3/c1-2-5-17-11-4-3-9-7-12(13(15)16)14-8-10(9)6-11/h1,3-4,6-8H,5H2,(H,15,16).
What are the key properties of 7-prop-2-ynoxyisoquinoline-3-carboxylic acid?
7-prop-2-ynoxyisoquinoline-3-carboxylic acid has a molecular weight of 227.22 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-prop-2-ynoxyisoquinoline-3-carboxylic acid is sourced from PubChem (CID 91044374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).