1,4,7,10-tetrazabicyclo[8.2.1]tridecan-13-one

C9H18N4O — CID 11008909

IUPAC1,4,7,10-tetrazabicyclo[8.2.1]tridecan-13-one
SMILESO=C1N2CCNCCNCCN1CC2
InChIInChI=1S/C9H18N4O/c14-9-12-5-3-10-1-2-11-4-6-13(9)8-7-12/h10-11H,1-8H2
InChIKeyIQKDBPFPEWAKDZ-UHFFFAOYSA-N
MW198.27 g/mol
LogP-1.08
Rot. Bonds

About 1,4,7,10-tetrazabicyclo[8.2.1]tridecan-13-one

1,4,7,10-tetrazabicyclo[8.2.1]tridecan-13-one (PubChem CID 11008909) has the molecular formula C9H18N4O and a molecular weight of 198.27 g/mol. Its IUPAC name is 1,4,7,10-tetrazabicyclo[8.2.1]tridecan-13-one.

Molecular Properties

Compound Name1,4,7,10-tetrazabicyclo[8.2.1]tridecan-13-one
PubChem CID11008909
Molecular FormulaC9H18N4O
Molecular Weight198.27 g/mol
Exact Mass198.15
IUPAC Name1,4,7,10-tetrazabicyclo[8.2.1]tridecan-13-one
SMILESO=C1N2CCNCCNCCN1CC2
InChIInChI=1S/C9H18N4O/c14-9-12-5-3-10-1-2-11-4-6-13(9)8-7-12/h10-11H,1-8H2
InChIKeyIQKDBPFPEWAKDZ-UHFFFAOYSA-N
XLogP-1.08
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 5-1.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,4,7,10-tetrazabicyclo[8.2.1]tridecan-13-one?
The IUPAC name of 1,4,7,10-tetrazabicyclo[8.2.1]tridecan-13-one (CID 11008909) is 1,4,7,10-tetrazabicyclo[8.2.1]tridecan-13-one.
What is the SMILES notation for 1,4,7,10-tetrazabicyclo[8.2.1]tridecan-13-one?
The canonical SMILES for 1,4,7,10-tetrazabicyclo[8.2.1]tridecan-13-one is O=C1N2CCNCCNCCN1CC2.
What is the InChIKey of 1,4,7,10-tetrazabicyclo[8.2.1]tridecan-13-one?
The InChIKey is IQKDBPFPEWAKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4O/c14-9-12-5-3-10-1-2-11-4-6-13(9)8-7-12/h10-11H,1-8H2.
What are the key properties of 1,4,7,10-tetrazabicyclo[8.2.1]tridecan-13-one?
1,4,7,10-tetrazabicyclo[8.2.1]tridecan-13-one has a molecular weight of 198.27 g/mol, XLogP of -1.08, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,7,10-tetrazabicyclo[8.2.1]tridecan-13-one is sourced from PubChem (CID 11008909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).