2,7,12-triazatricyclo[6.4.0.02,5]dodeca-1(8),9,11-trien-6-one

C9H9N3O — CID 141273952

IUPAC2,7,12-triazatricyclo[6.4.0.02,5]dodeca-1(8),9,11-trien-6-one
SMILESO=C1Nc2cccnc2N2CCC12
InChIInChI=1S/C9H9N3O/c13-9-7-3-5-12(7)8-6(11-9)2-1-4-10-8/h1-2,4,7H,3,5H2,(H,11,13)
InChIKeyLKENMBDHYMQACS-UHFFFAOYSA-N
MW175.19 g/mol
LogP0.61
Rot. Bonds

About 2,7,12-triazatricyclo[6.4.0.02,5]dodeca-1(8),9,11-trien-6-one

2,7,12-triazatricyclo[6.4.0.02,5]dodeca-1(8),9,11-trien-6-one (PubChem CID 141273952) has the molecular formula C9H9N3O and a molecular weight of 175.19 g/mol. Its IUPAC name is 2,7,12-triazatricyclo[6.4.0.02,5]dodeca-1(8),9,11-trien-6-one.

Molecular Properties

Compound Name2,7,12-triazatricyclo[6.4.0.02,5]dodeca-1(8),9,11-trien-6-one
PubChem CID141273952
Molecular FormulaC9H9N3O
Molecular Weight175.19 g/mol
Exact Mass175.07
IUPAC Name2,7,12-triazatricyclo[6.4.0.02,5]dodeca-1(8),9,11-trien-6-one
SMILESO=C1Nc2cccnc2N2CCC12
InChIInChI=1S/C9H9N3O/c13-9-7-3-5-12(7)8-6(11-9)2-1-4-10-8/h1-2,4,7H,3,5H2,(H,11,13)
InChIKeyLKENMBDHYMQACS-UHFFFAOYSA-N
XLogP0.61
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,7,12-triazatricyclo[6.4.0.02,5]dodeca-1(8),9,11-trien-6-one?
The IUPAC name of 2,7,12-triazatricyclo[6.4.0.02,5]dodeca-1(8),9,11-trien-6-one (CID 141273952) is 2,7,12-triazatricyclo[6.4.0.02,5]dodeca-1(8),9,11-trien-6-one.
What is the SMILES notation for 2,7,12-triazatricyclo[6.4.0.02,5]dodeca-1(8),9,11-trien-6-one?
The canonical SMILES for 2,7,12-triazatricyclo[6.4.0.02,5]dodeca-1(8),9,11-trien-6-one is O=C1Nc2cccnc2N2CCC12.
What is the InChIKey of 2,7,12-triazatricyclo[6.4.0.02,5]dodeca-1(8),9,11-trien-6-one?
The InChIKey is LKENMBDHYMQACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O/c13-9-7-3-5-12(7)8-6(11-9)2-1-4-10-8/h1-2,4,7H,3,5H2,(H,11,13).
What are the key properties of 2,7,12-triazatricyclo[6.4.0.02,5]dodeca-1(8),9,11-trien-6-one?
2,7,12-triazatricyclo[6.4.0.02,5]dodeca-1(8),9,11-trien-6-one has a molecular weight of 175.19 g/mol, XLogP of 0.61, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7,12-triazatricyclo[6.4.0.02,5]dodeca-1(8),9,11-trien-6-one is sourced from PubChem (CID 141273952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).