7-amino-4-ethoxy-3,6,7,8-tetrahydrocyclopenta[g][1]benzofuran-2-one

C13H15NO3 — CID 171725922

IUPAC7-amino-4-ethoxy-3,6,7,8-tetrahydrocyclopenta[g][1]benzofuran-2-one
SMILESCCOc1cc2c(c3c1CC(=O)O3)CC(N)C2
InChIInChI=1S/C13H15NO3/c1-2-16-11-4-7-3-8(14)5-9(7)13-10(11)6-12(15)17-13/h4,8H,2-3,5-6,14H2,1H3
InChIKeyVQOGTBUFEGFNKW-UHFFFAOYSA-N
MW233.27 g/mol
LogP0.97
Rot. Bonds2

About 7-amino-4-ethoxy-3,6,7,8-tetrahydrocyclopenta[g][1]benzofuran-2-one

7-amino-4-ethoxy-3,6,7,8-tetrahydrocyclopenta[g][1]benzofuran-2-one (PubChem CID 171725922) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 7-amino-4-ethoxy-3,6,7,8-tetrahydrocyclopenta[g][1]benzofuran-2-one.

Molecular Properties

Compound Name7-amino-4-ethoxy-3,6,7,8-tetrahydrocyclopenta[g][1]benzofuran-2-one
PubChem CID171725922
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name7-amino-4-ethoxy-3,6,7,8-tetrahydrocyclopenta[g][1]benzofuran-2-one
SMILESCCOc1cc2c(c3c1CC(=O)O3)CC(N)C2
InChIInChI=1S/C13H15NO3/c1-2-16-11-4-7-3-8(14)5-9(7)13-10(11)6-12(15)17-13/h4,8H,2-3,5-6,14H2,1H3
InChIKeyVQOGTBUFEGFNKW-UHFFFAOYSA-N
XLogP0.97
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-amino-4-ethoxy-3,6,7,8-tetrahydrocyclopenta[g][1]benzofuran-2-one?
The IUPAC name of 7-amino-4-ethoxy-3,6,7,8-tetrahydrocyclopenta[g][1]benzofuran-2-one (CID 171725922) is 7-amino-4-ethoxy-3,6,7,8-tetrahydrocyclopenta[g][1]benzofuran-2-one.
What is the SMILES notation for 7-amino-4-ethoxy-3,6,7,8-tetrahydrocyclopenta[g][1]benzofuran-2-one?
The canonical SMILES for 7-amino-4-ethoxy-3,6,7,8-tetrahydrocyclopenta[g][1]benzofuran-2-one is CCOc1cc2c(c3c1CC(=O)O3)CC(N)C2.
What is the InChIKey of 7-amino-4-ethoxy-3,6,7,8-tetrahydrocyclopenta[g][1]benzofuran-2-one?
The InChIKey is VQOGTBUFEGFNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-2-16-11-4-7-3-8(14)5-9(7)13-10(11)6-12(15)17-13/h4,8H,2-3,5-6,14H2,1H3.
What are the key properties of 7-amino-4-ethoxy-3,6,7,8-tetrahydrocyclopenta[g][1]benzofuran-2-one?
7-amino-4-ethoxy-3,6,7,8-tetrahydrocyclopenta[g][1]benzofuran-2-one has a molecular weight of 233.27 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4-ethoxy-3,6,7,8-tetrahydrocyclopenta[g][1]benzofuran-2-one is sourced from PubChem (CID 171725922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).