10-tert-butyl-2,5,10-triazabicyclo[6.3.0]undeca-1(8),2,3,5,6-pentaen-9-one

C12H13N3O — CID 167227232

IUPAC10-tert-butyl-2,5,10-triazabicyclo[6.3.0]undeca-1(8),2,3,5,6-pentaen-9-one
SMILESCC(C)(C)N1CC2=C(C=C=NC=C=N2)C1=O
InChIInChI=1S/C12H13N3O/c1-12(2,3)15-8-10-9(11(15)16)4-5-13-6-7-14-10/h4,6H,8H2,1-3H3
InChIKeyVQTNSLFPXDXDBW-UHFFFAOYSA-N
MW215.26 g/mol
LogP1.30
Rot. Bonds

About 10-tert-butyl-2,5,10-triazabicyclo[6.3.0]undeca-1(8),2,3,5,6-pentaen-9-one

10-tert-butyl-2,5,10-triazabicyclo[6.3.0]undeca-1(8),2,3,5,6-pentaen-9-one (PubChem CID 167227232) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is 10-tert-butyl-2,5,10-triazabicyclo[6.3.0]undeca-1(8),2,3,5,6-pentaen-9-one.

Molecular Properties

Compound Name10-tert-butyl-2,5,10-triazabicyclo[6.3.0]undeca-1(8),2,3,5,6-pentaen-9-one
PubChem CID167227232
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name10-tert-butyl-2,5,10-triazabicyclo[6.3.0]undeca-1(8),2,3,5,6-pentaen-9-one
SMILESCC(C)(C)N1CC2=C(C=C=NC=C=N2)C1=O
InChIInChI=1S/C12H13N3O/c1-12(2,3)15-8-10-9(11(15)16)4-5-13-6-7-14-10/h4,6H,8H2,1-3H3
InChIKeyVQTNSLFPXDXDBW-UHFFFAOYSA-N
XLogP1.30
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 10-tert-butyl-2,5,10-triazabicyclo[6.3.0]undeca-1(8),2,3,5,6-pentaen-9-one?
The IUPAC name of 10-tert-butyl-2,5,10-triazabicyclo[6.3.0]undeca-1(8),2,3,5,6-pentaen-9-one (CID 167227232) is 10-tert-butyl-2,5,10-triazabicyclo[6.3.0]undeca-1(8),2,3,5,6-pentaen-9-one.
What is the SMILES notation for 10-tert-butyl-2,5,10-triazabicyclo[6.3.0]undeca-1(8),2,3,5,6-pentaen-9-one?
The canonical SMILES for 10-tert-butyl-2,5,10-triazabicyclo[6.3.0]undeca-1(8),2,3,5,6-pentaen-9-one is CC(C)(C)N1CC2=C(C=C=NC=C=N2)C1=O.
What is the InChIKey of 10-tert-butyl-2,5,10-triazabicyclo[6.3.0]undeca-1(8),2,3,5,6-pentaen-9-one?
The InChIKey is VQTNSLFPXDXDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O/c1-12(2,3)15-8-10-9(11(15)16)4-5-13-6-7-14-10/h4,6H,8H2,1-3H3.
What are the key properties of 10-tert-butyl-2,5,10-triazabicyclo[6.3.0]undeca-1(8),2,3,5,6-pentaen-9-one?
10-tert-butyl-2,5,10-triazabicyclo[6.3.0]undeca-1(8),2,3,5,6-pentaen-9-one has a molecular weight of 215.26 g/mol, XLogP of 1.30, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-tert-butyl-2,5,10-triazabicyclo[6.3.0]undeca-1(8),2,3,5,6-pentaen-9-one is sourced from PubChem (CID 167227232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).