11-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one

C10H11N3O — CID 136773933

IUPAC11-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one
SMILESCc1cc2[nH]c(=O)c3c(n2n1)CCC3
InChIInChI=1S/C10H11N3O/c1-6-5-9-11-10(14)7-3-2-4-8(7)13(9)12-6/h5H,2-4H2,1H3,(H,11,14)
InChIKeyWWVHZOYLDXKORG-UHFFFAOYSA-N
MW189.22 g/mol
LogP0.82
Rot. Bonds

About 11-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one

11-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one (PubChem CID 136773933) has the molecular formula C10H11N3O and a molecular weight of 189.22 g/mol. Its IUPAC name is 11-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one.

Molecular Properties

Compound Name11-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one
PubChem CID136773933
Molecular FormulaC10H11N3O
Molecular Weight189.22 g/mol
Exact Mass189.09
IUPAC Name11-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one
SMILESCc1cc2[nH]c(=O)c3c(n2n1)CCC3
InChIInChI=1S/C10H11N3O/c1-6-5-9-11-10(14)7-3-2-4-8(7)13(9)12-6/h5H,2-4H2,1H3,(H,11,14)
InChIKeyWWVHZOYLDXKORG-UHFFFAOYSA-N
XLogP0.82
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.22
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 11-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one?
The IUPAC name of 11-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one (CID 136773933) is 11-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one.
What is the SMILES notation for 11-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one?
The canonical SMILES for 11-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one is Cc1cc2[nH]c(=O)c3c(n2n1)CCC3.
What is the InChIKey of 11-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one?
The InChIKey is WWVHZOYLDXKORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O/c1-6-5-9-11-10(14)7-3-2-4-8(7)13(9)12-6/h5H,2-4H2,1H3,(H,11,14).
What are the key properties of 11-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one?
11-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one has a molecular weight of 189.22 g/mol, XLogP of 0.82, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one is sourced from PubChem (CID 136773933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).