6-(furan-2-yl)-4H-isoquinoline-1,3-dione

C13H9NO3 — CID 122483604

IUPAC6-(furan-2-yl)-4H-isoquinoline-1,3-dione
SMILESO=C1Cc2cc(-c3ccco3)ccc2C(=O)N1
InChIInChI=1S/C13H9NO3/c15-12-7-9-6-8(11-2-1-5-17-11)3-4-10(9)13(16)14-12/h1-6H,7H2,(H,14,15,16)
InChIKeyZNWPCXXFYCAJSS-UHFFFAOYSA-N
MW227.22 g/mol
LogP1.76
Rot. Bonds1

About 6-(furan-2-yl)-4H-isoquinoline-1,3-dione

6-(furan-2-yl)-4H-isoquinoline-1,3-dione (PubChem CID 122483604) has the molecular formula C13H9NO3 and a molecular weight of 227.22 g/mol. Its IUPAC name is 6-(furan-2-yl)-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-(furan-2-yl)-4H-isoquinoline-1,3-dione
PubChem CID122483604
Molecular FormulaC13H9NO3
Molecular Weight227.22 g/mol
Exact Mass227.06
IUPAC Name6-(furan-2-yl)-4H-isoquinoline-1,3-dione
SMILESO=C1Cc2cc(-c3ccco3)ccc2C(=O)N1
InChIInChI=1S/C13H9NO3/c15-12-7-9-6-8(11-2-1-5-17-11)3-4-10(9)13(16)14-12/h1-6H,7H2,(H,14,15,16)
InChIKeyZNWPCXXFYCAJSS-UHFFFAOYSA-N
XLogP1.76
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(furan-2-yl)-4H-isoquinoline-1,3-dione?
The IUPAC name of 6-(furan-2-yl)-4H-isoquinoline-1,3-dione (CID 122483604) is 6-(furan-2-yl)-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 6-(furan-2-yl)-4H-isoquinoline-1,3-dione?
The canonical SMILES for 6-(furan-2-yl)-4H-isoquinoline-1,3-dione is O=C1Cc2cc(-c3ccco3)ccc2C(=O)N1.
What is the InChIKey of 6-(furan-2-yl)-4H-isoquinoline-1,3-dione?
The InChIKey is ZNWPCXXFYCAJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO3/c15-12-7-9-6-8(11-2-1-5-17-11)3-4-10(9)13(16)14-12/h1-6H,7H2,(H,14,15,16).
What are the key properties of 6-(furan-2-yl)-4H-isoquinoline-1,3-dione?
6-(furan-2-yl)-4H-isoquinoline-1,3-dione has a molecular weight of 227.22 g/mol, XLogP of 1.76, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(furan-2-yl)-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 122483604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).