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

C13H9NO3 — CID 122483599

IUPAC5-(furan-2-yl)-4H-isoquinoline-1,3-dione
SMILESO=C1Cc2c(cccc2-c2ccco2)C(=O)N1
InChIInChI=1S/C13H9NO3/c15-12-7-10-8(11-5-2-6-17-11)3-1-4-9(10)13(16)14-12/h1-6H,7H2,(H,14,15,16)
InChIKeyLMYZJLCDRKGBKE-UHFFFAOYSA-N
MW227.22 g/mol
LogP1.76
Rot. Bonds1

About 5-(furan-2-yl)-4H-isoquinoline-1,3-dione

5-(furan-2-yl)-4H-isoquinoline-1,3-dione (PubChem CID 122483599) has the molecular formula C13H9NO3 and a molecular weight of 227.22 g/mol. Its IUPAC name is 5-(furan-2-yl)-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name5-(furan-2-yl)-4H-isoquinoline-1,3-dione
PubChem CID122483599
Molecular FormulaC13H9NO3
Molecular Weight227.22 g/mol
Exact Mass227.06
IUPAC Name5-(furan-2-yl)-4H-isoquinoline-1,3-dione
SMILESO=C1Cc2c(cccc2-c2ccco2)C(=O)N1
InChIInChI=1S/C13H9NO3/c15-12-7-10-8(11-5-2-6-17-11)3-1-4-9(10)13(16)14-12/h1-6H,7H2,(H,14,15,16)
InChIKeyLMYZJLCDRKGBKE-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 5-(furan-2-yl)-4H-isoquinoline-1,3-dione?
The IUPAC name of 5-(furan-2-yl)-4H-isoquinoline-1,3-dione (CID 122483599) is 5-(furan-2-yl)-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 5-(furan-2-yl)-4H-isoquinoline-1,3-dione?
The canonical SMILES for 5-(furan-2-yl)-4H-isoquinoline-1,3-dione is O=C1Cc2c(cccc2-c2ccco2)C(=O)N1.
What is the InChIKey of 5-(furan-2-yl)-4H-isoquinoline-1,3-dione?
The InChIKey is LMYZJLCDRKGBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO3/c15-12-7-10-8(11-5-2-6-17-11)3-1-4-9(10)13(16)14-12/h1-6H,7H2,(H,14,15,16).
What are the key properties of 5-(furan-2-yl)-4H-isoquinoline-1,3-dione?
5-(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 5-(furan-2-yl)-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 122483599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).