1,8-diazabicyclo[9.4.0]pentadecane-2,9-dione

C13H22N2O2 — CID 12593630

IUPAC1,8-diazabicyclo[9.4.0]pentadecane-2,9-dione
SMILESO=C1CC2CCCCN2C(=O)CCCCCN1
InChIInChI=1S/C13H22N2O2/c16-12-10-11-6-3-5-9-15(11)13(17)7-2-1-4-8-14-12/h11H,1-10H2,(H,14,16)
InChIKeyQTOQUNYMPMWTMD-UHFFFAOYSA-N
MW238.33 g/mol
LogP1.45
Rot. Bonds

About 1,8-diazabicyclo[9.4.0]pentadecane-2,9-dione

1,8-diazabicyclo[9.4.0]pentadecane-2,9-dione (PubChem CID 12593630) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 1,8-diazabicyclo[9.4.0]pentadecane-2,9-dione.

Molecular Properties

Compound Name1,8-diazabicyclo[9.4.0]pentadecane-2,9-dione
PubChem CID12593630
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name1,8-diazabicyclo[9.4.0]pentadecane-2,9-dione
SMILESO=C1CC2CCCCN2C(=O)CCCCCN1
InChIInChI=1S/C13H22N2O2/c16-12-10-11-6-3-5-9-15(11)13(17)7-2-1-4-8-14-12/h11H,1-10H2,(H,14,16)
InChIKeyQTOQUNYMPMWTMD-UHFFFAOYSA-N
XLogP1.45
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,8-diazabicyclo[9.4.0]pentadecane-2,9-dione?
The IUPAC name of 1,8-diazabicyclo[9.4.0]pentadecane-2,9-dione (CID 12593630) is 1,8-diazabicyclo[9.4.0]pentadecane-2,9-dione.
What is the SMILES notation for 1,8-diazabicyclo[9.4.0]pentadecane-2,9-dione?
The canonical SMILES for 1,8-diazabicyclo[9.4.0]pentadecane-2,9-dione is O=C1CC2CCCCN2C(=O)CCCCCN1.
What is the InChIKey of 1,8-diazabicyclo[9.4.0]pentadecane-2,9-dione?
The InChIKey is QTOQUNYMPMWTMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c16-12-10-11-6-3-5-9-15(11)13(17)7-2-1-4-8-14-12/h11H,1-10H2,(H,14,16).
What are the key properties of 1,8-diazabicyclo[9.4.0]pentadecane-2,9-dione?
1,8-diazabicyclo[9.4.0]pentadecane-2,9-dione has a molecular weight of 238.33 g/mol, XLogP of 1.45, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-diazabicyclo[9.4.0]pentadecane-2,9-dione is sourced from PubChem (CID 12593630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).