3,6-dimethyl-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-5-one

C11H11N3O — CID 20666403

IUPAC3,6-dimethyl-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-5-one
SMILESCc1nc2cccc3n2c1C(=O)N(C)C3
InChIInChI=1S/C11H11N3O/c1-7-10-11(15)13(2)6-8-4-3-5-9(12-7)14(8)10/h3-5H,6H2,1-2H3
InChIKeyXSOCWIGBTDVKLB-UHFFFAOYSA-N
MW201.23 g/mol
LogP1.23
Rot. Bonds

About 3,6-dimethyl-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-5-one

3,6-dimethyl-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-5-one (PubChem CID 20666403) has the molecular formula C11H11N3O and a molecular weight of 201.23 g/mol. Its IUPAC name is 3,6-dimethyl-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-5-one.

Molecular Properties

Compound Name3,6-dimethyl-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-5-one
PubChem CID20666403
Molecular FormulaC11H11N3O
Molecular Weight201.23 g/mol
Exact Mass201.09
IUPAC Name3,6-dimethyl-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-5-one
SMILESCc1nc2cccc3n2c1C(=O)N(C)C3
InChIInChI=1S/C11H11N3O/c1-7-10-11(15)13(2)6-8-4-3-5-9(12-7)14(8)10/h3-5H,6H2,1-2H3
InChIKeyXSOCWIGBTDVKLB-UHFFFAOYSA-N
XLogP1.23
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.23
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-5-one?
The IUPAC name of 3,6-dimethyl-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-5-one (CID 20666403) is 3,6-dimethyl-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-5-one.
What is the SMILES notation for 3,6-dimethyl-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-5-one?
The canonical SMILES for 3,6-dimethyl-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-5-one is Cc1nc2cccc3n2c1C(=O)N(C)C3.
What is the InChIKey of 3,6-dimethyl-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-5-one?
The InChIKey is XSOCWIGBTDVKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O/c1-7-10-11(15)13(2)6-8-4-3-5-9(12-7)14(8)10/h3-5H,6H2,1-2H3.
What are the key properties of 3,6-dimethyl-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-5-one?
3,6-dimethyl-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-5-one has a molecular weight of 201.23 g/mol, XLogP of 1.23, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-5-one is sourced from PubChem (CID 20666403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).