2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),7,9-trien-5-one

C9H9N3O — CID 140977082

IUPAC2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),7,9-trien-5-one
SMILESO=C1NC=C2C=CC=C3NCC1N23
InChIInChI=1S/C9H9N3O/c13-9-7-5-10-8-3-1-2-6(4-11-9)12(7)8/h1-4,7,10H,5H2,(H,11,13)
InChIKeyYRUVMBULQXNSTF-UHFFFAOYSA-N
MW175.19 g/mol
LogP-0.36
Rot. Bonds

About 2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),7,9-trien-5-one

2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),7,9-trien-5-one (PubChem CID 140977082) has the molecular formula C9H9N3O and a molecular weight of 175.19 g/mol. Its IUPAC name is 2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),7,9-trien-5-one.

Molecular Properties

Compound Name2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),7,9-trien-5-one
PubChem CID140977082
Molecular FormulaC9H9N3O
Molecular Weight175.19 g/mol
Exact Mass175.07
IUPAC Name2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),7,9-trien-5-one
SMILESO=C1NC=C2C=CC=C3NCC1N23
InChIInChI=1S/C9H9N3O/c13-9-7-5-10-8-3-1-2-6(4-11-9)12(7)8/h1-4,7,10H,5H2,(H,11,13)
InChIKeyYRUVMBULQXNSTF-UHFFFAOYSA-N
XLogP-0.36
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1,2,3,5-Tetrahydroimidazo[2,1-a]isoquinoline-2-carboxamide
CID 89464645
1,2,3,5-Tetrahydroimidazo[1,2-a]pyridine-2-carboxamide
CID 138634521
1,2,3,5-Tetrahydroimidazo[1,5-a]pyridine-3-carboxamide
CID 140764826
1,2,3,5-Tetrahydroimidazo[1,5-a]pyridine-1-carboxamide
CID 140764866
2,6,12-Triazatricyclo[6.3.1.04,12]dodeca-1(11),7,9-trien-5-one;dihydrochloride
CID 140983542
1,2,3,5-Tetrahydroimidazo[1,2-a]pyridine-3-carboxamide
CID 141366494
ethane;1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-methylimidazolidin-4-one
CID 143800907
1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-methylimidazolidin-4-one
CID 143800908

Frequently Asked Questions

What is the IUPAC name of 2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),7,9-trien-5-one?
The IUPAC name of 2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),7,9-trien-5-one (CID 140977082) is 2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),7,9-trien-5-one.
What is the SMILES notation for 2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),7,9-trien-5-one?
The canonical SMILES for 2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),7,9-trien-5-one is O=C1NC=C2C=CC=C3NCC1N23.
What is the InChIKey of 2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),7,9-trien-5-one?
The InChIKey is YRUVMBULQXNSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O/c13-9-7-5-10-8-3-1-2-6(4-11-9)12(7)8/h1-4,7,10H,5H2,(H,11,13).
What are the key properties of 2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),7,9-trien-5-one?
2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),7,9-trien-5-one has a molecular weight of 175.19 g/mol, XLogP of -0.36, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),7,9-trien-5-one is sourced from PubChem (CID 140977082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).