3,9-dioxa-15-azabicyclo[9.3.1]pentadeca-1(15),11,13-triene-4,8-dione

C12H13NO4 — CID 13299240

IUPAC3,9-dioxa-15-azabicyclo[9.3.1]pentadeca-1(15),11,13-triene-4,8-dione
SMILESO=C1CCCC(=O)OCc2cccc(n2)CO1
InChIInChI=1S/C12H13NO4/c14-11-5-2-6-12(15)17-8-10-4-1-3-9(13-10)7-16-11/h1,3-4H,2,5-8H2
InChIKeyHXKOMTIMZOFNSX-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.35
Rot. Bonds

About 3,9-dioxa-15-azabicyclo[9.3.1]pentadeca-1(15),11,13-triene-4,8-dione

3,9-dioxa-15-azabicyclo[9.3.1]pentadeca-1(15),11,13-triene-4,8-dione (PubChem CID 13299240) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 3,9-dioxa-15-azabicyclo[9.3.1]pentadeca-1(15),11,13-triene-4,8-dione.

Molecular Properties

Compound Name3,9-dioxa-15-azabicyclo[9.3.1]pentadeca-1(15),11,13-triene-4,8-dione
PubChem CID13299240
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name3,9-dioxa-15-azabicyclo[9.3.1]pentadeca-1(15),11,13-triene-4,8-dione
SMILESO=C1CCCC(=O)OCc2cccc(n2)CO1
InChIInChI=1S/C12H13NO4/c14-11-5-2-6-12(15)17-8-10-4-1-3-9(13-10)7-16-11/h1,3-4H,2,5-8H2
InChIKeyHXKOMTIMZOFNSX-UHFFFAOYSA-N
XLogP1.35
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,9-dioxa-15-azabicyclo[9.3.1]pentadeca-1(15),11,13-triene-4,8-dione?
The IUPAC name of 3,9-dioxa-15-azabicyclo[9.3.1]pentadeca-1(15),11,13-triene-4,8-dione (CID 13299240) is 3,9-dioxa-15-azabicyclo[9.3.1]pentadeca-1(15),11,13-triene-4,8-dione.
What is the SMILES notation for 3,9-dioxa-15-azabicyclo[9.3.1]pentadeca-1(15),11,13-triene-4,8-dione?
The canonical SMILES for 3,9-dioxa-15-azabicyclo[9.3.1]pentadeca-1(15),11,13-triene-4,8-dione is O=C1CCCC(=O)OCc2cccc(n2)CO1.
What is the InChIKey of 3,9-dioxa-15-azabicyclo[9.3.1]pentadeca-1(15),11,13-triene-4,8-dione?
The InChIKey is HXKOMTIMZOFNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c14-11-5-2-6-12(15)17-8-10-4-1-3-9(13-10)7-16-11/h1,3-4H,2,5-8H2.
What are the key properties of 3,9-dioxa-15-azabicyclo[9.3.1]pentadeca-1(15),11,13-triene-4,8-dione?
3,9-dioxa-15-azabicyclo[9.3.1]pentadeca-1(15),11,13-triene-4,8-dione has a molecular weight of 235.24 g/mol, XLogP of 1.35, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-dioxa-15-azabicyclo[9.3.1]pentadeca-1(15),11,13-triene-4,8-dione is sourced from PubChem (CID 13299240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).