2-acetyl-6-(cyclopropylamino)-1-benzofuran-4,7-dione

C13H11NO4 — CID 162670446

IUPAC2-acetyl-6-(cyclopropylamino)-1-benzofuran-4,7-dione
SMILESCC(=O)c1cc2c(o1)C(=O)C(NC1CC1)=CC2=O
InChIInChI=1S/C13H11NO4/c1-6(15)11-4-8-10(16)5-9(14-7-2-3-7)12(17)13(8)18-11/h4-5,7,14H,2-3H2,1H3
InChIKeySANGLIKZRITAIN-UHFFFAOYSA-N
MW245.23 g/mol
LogP1.50
Rot. Bonds3

About 2-acetyl-6-(cyclopropylamino)-1-benzofuran-4,7-dione

2-acetyl-6-(cyclopropylamino)-1-benzofuran-4,7-dione (PubChem CID 162670446) has the molecular formula C13H11NO4 and a molecular weight of 245.23 g/mol. Its IUPAC name is 2-acetyl-6-(cyclopropylamino)-1-benzofuran-4,7-dione.

Molecular Properties

Compound Name2-acetyl-6-(cyclopropylamino)-1-benzofuran-4,7-dione
PubChem CID162670446
Molecular FormulaC13H11NO4
Molecular Weight245.23 g/mol
Exact Mass245.07
IUPAC Name2-acetyl-6-(cyclopropylamino)-1-benzofuran-4,7-dione
SMILESCC(=O)c1cc2c(o1)C(=O)C(NC1CC1)=CC2=O
InChIInChI=1S/C13H11NO4/c1-6(15)11-4-8-10(16)5-9(14-7-2-3-7)12(17)13(8)18-11/h4-5,7,14H,2-3H2,1H3
InChIKeySANGLIKZRITAIN-UHFFFAOYSA-N
XLogP1.50
TPSA76.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-6-(cyclopropylamino)-1-benzofuran-4,7-dione?
The IUPAC name of 2-acetyl-6-(cyclopropylamino)-1-benzofuran-4,7-dione (CID 162670446) is 2-acetyl-6-(cyclopropylamino)-1-benzofuran-4,7-dione.
What is the SMILES notation for 2-acetyl-6-(cyclopropylamino)-1-benzofuran-4,7-dione?
The canonical SMILES for 2-acetyl-6-(cyclopropylamino)-1-benzofuran-4,7-dione is CC(=O)c1cc2c(o1)C(=O)C(NC1CC1)=CC2=O.
What is the InChIKey of 2-acetyl-6-(cyclopropylamino)-1-benzofuran-4,7-dione?
The InChIKey is SANGLIKZRITAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO4/c1-6(15)11-4-8-10(16)5-9(14-7-2-3-7)12(17)13(8)18-11/h4-5,7,14H,2-3H2,1H3.
What are the key properties of 2-acetyl-6-(cyclopropylamino)-1-benzofuran-4,7-dione?
2-acetyl-6-(cyclopropylamino)-1-benzofuran-4,7-dione has a molecular weight of 245.23 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-6-(cyclopropylamino)-1-benzofuran-4,7-dione is sourced from PubChem (CID 162670446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).