9-(2-aminoethyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one

C13H13NO4 — CID 28751176

IUPAC9-(2-aminoethyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one
SMILESNCCc1cc(=O)c2ccc3c(c2o1)OCCO3
InChIInChI=1S/C13H13NO4/c14-4-3-8-7-10(15)9-1-2-11-13(12(9)18-8)17-6-5-16-11/h1-2,7H,3-6,14H2
InChIKeyJUCIQCIXCNJGGF-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.07
Rot. Bonds2

About 9-(2-aminoethyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one

9-(2-aminoethyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one (PubChem CID 28751176) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is 9-(2-aminoethyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one.

Molecular Properties

Compound Name9-(2-aminoethyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one
PubChem CID28751176
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name9-(2-aminoethyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one
SMILESNCCc1cc(=O)c2ccc3c(c2o1)OCCO3
InChIInChI=1S/C13H13NO4/c14-4-3-8-7-10(15)9-1-2-11-13(12(9)18-8)17-6-5-16-11/h1-2,7H,3-6,14H2
InChIKeyJUCIQCIXCNJGGF-UHFFFAOYSA-N
XLogP1.07
TPSA74.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 9-(2-aminoethyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-(2-aminoethyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one?
The IUPAC name of 9-(2-aminoethyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one (CID 28751176) is 9-(2-aminoethyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one.
What is the SMILES notation for 9-(2-aminoethyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one?
The canonical SMILES for 9-(2-aminoethyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one is NCCc1cc(=O)c2ccc3c(c2o1)OCCO3.
What is the InChIKey of 9-(2-aminoethyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one?
The InChIKey is JUCIQCIXCNJGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c14-4-3-8-7-10(15)9-1-2-11-13(12(9)18-8)17-6-5-16-11/h1-2,7H,3-6,14H2.
What are the key properties of 9-(2-aminoethyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one?
9-(2-aminoethyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one has a molecular weight of 247.25 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-aminoethyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one is sourced from PubChem (CID 28751176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).