8-tert-butyl-2,5,11-triazatricyclo[5.3.1.04,11]undeca-1(10),4,6,8-tetraen-3-one

C12H13N3O — CID 176640686

IUPAC8-tert-butyl-2,5,11-triazatricyclo[5.3.1.04,11]undeca-1(10),4,6,8-tetraen-3-one
SMILESCC(C)(C)c1ccc2[nH]c(=O)c3ncc1n23
InChIInChI=1S/C12H13N3O/c1-12(2,3)7-4-5-9-14-11(16)10-13-6-8(7)15(9)10/h4-6H,1-3H3,(H,14,16)
InChIKeyMDKJTPXXVSQPHN-UHFFFAOYSA-N
MW215.26 g/mol
LogP1.91
Rot. Bonds

About 8-tert-butyl-2,5,11-triazatricyclo[5.3.1.04,11]undeca-1(10),4,6,8-tetraen-3-one

8-tert-butyl-2,5,11-triazatricyclo[5.3.1.04,11]undeca-1(10),4,6,8-tetraen-3-one (PubChem CID 176640686) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is 8-tert-butyl-2,5,11-triazatricyclo[5.3.1.04,11]undeca-1(10),4,6,8-tetraen-3-one.

Molecular Properties

Compound Name8-tert-butyl-2,5,11-triazatricyclo[5.3.1.04,11]undeca-1(10),4,6,8-tetraen-3-one
PubChem CID176640686
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name8-tert-butyl-2,5,11-triazatricyclo[5.3.1.04,11]undeca-1(10),4,6,8-tetraen-3-one
SMILESCC(C)(C)c1ccc2[nH]c(=O)c3ncc1n23
InChIInChI=1S/C12H13N3O/c1-12(2,3)7-4-5-9-14-11(16)10-13-6-8(7)15(9)10/h4-6H,1-3H3,(H,14,16)
InChIKeyMDKJTPXXVSQPHN-UHFFFAOYSA-N
XLogP1.91
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-2,5,11-triazatricyclo[5.3.1.04,11]undeca-1(10),4,6,8-tetraen-3-one?
The IUPAC name of 8-tert-butyl-2,5,11-triazatricyclo[5.3.1.04,11]undeca-1(10),4,6,8-tetraen-3-one (CID 176640686) is 8-tert-butyl-2,5,11-triazatricyclo[5.3.1.04,11]undeca-1(10),4,6,8-tetraen-3-one.
What is the SMILES notation for 8-tert-butyl-2,5,11-triazatricyclo[5.3.1.04,11]undeca-1(10),4,6,8-tetraen-3-one?
The canonical SMILES for 8-tert-butyl-2,5,11-triazatricyclo[5.3.1.04,11]undeca-1(10),4,6,8-tetraen-3-one is CC(C)(C)c1ccc2[nH]c(=O)c3ncc1n23.
What is the InChIKey of 8-tert-butyl-2,5,11-triazatricyclo[5.3.1.04,11]undeca-1(10),4,6,8-tetraen-3-one?
The InChIKey is MDKJTPXXVSQPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O/c1-12(2,3)7-4-5-9-14-11(16)10-13-6-8(7)15(9)10/h4-6H,1-3H3,(H,14,16).
What are the key properties of 8-tert-butyl-2,5,11-triazatricyclo[5.3.1.04,11]undeca-1(10),4,6,8-tetraen-3-one?
8-tert-butyl-2,5,11-triazatricyclo[5.3.1.04,11]undeca-1(10),4,6,8-tetraen-3-one has a molecular weight of 215.26 g/mol, XLogP of 1.91, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-2,5,11-triazatricyclo[5.3.1.04,11]undeca-1(10),4,6,8-tetraen-3-one is sourced from PubChem (CID 176640686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).