2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethoxy]acetic acid

C13H15NO6 — CID 2809500

About 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethoxy]acetic acid

2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethoxy]acetic acid (PubChem CID 2809500) has the molecular formula C13H15NO6 and a molecular weight of 281.26 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethoxy]acetic acid
• PubChem CID: 2809500
• Molecular Formula: C13H15NO6
• Molecular Weight: 281.26 g/mol
• Exact Mass: 281.09
• IUPAC Name: 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethoxy]acetic acid
• SMILES: O=C(O)COCC(=O)Nc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C13H15NO6/c15-12(7-18-8-13(16)17)14-9-2-3-10-11(6-9)20-5-1-4-19-10/h2-3,6H,1,4-5,7-8H2,(H,14,15)(H,16,17)
• InChIKey: XFWNHLLZUBCGPX-UHFFFAOYSA-N
• XLogP: 0.89
• TPSA: 94.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	281.26
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethoxy]acetic acid?

The IUPAC name of 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethoxy]acetic acid (CID 2809500) is 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethoxy]acetic acid.

What is the SMILES notation for 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethoxy]acetic acid?

The canonical SMILES for 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethoxy]acetic acid is O=C(O)COCC(=O)Nc1ccc2c(c1)OCCCO2.

What is the InChIKey of 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethoxy]acetic acid?

The InChIKey is XFWNHLLZUBCGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO6/c15-12(7-18-8-13(16)17)14-9-2-3-10-11(6-9)20-5-1-4-19-10/h2-3,6H,1,4-5,7-8H2,(H,14,15)(H,16,17).

What are the key properties of 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethoxy]acetic acid?

2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethoxy]acetic acid has a molecular weight of 281.26 g/mol, XLogP of 0.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethoxy]acetic acid is sourced from PubChem (CID 2809500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).