11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one

C10H11N3O — CID 3613608

IUPAC11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
SMILESCc1cc2nc3c(c(=O)n2[nH]1)CCC3
InChIInChI=1S/C10H11N3O/c1-6-5-9-11-8-4-2-3-7(8)10(14)13(9)12-6/h5,12H,2-4H2,1H3
InChIKeyQJQXIYUOENHAQH-UHFFFAOYSA-N
MW189.22 g/mol
LogP0.82
Rot. Bonds

About 11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one

11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one (PubChem CID 3613608) has the molecular formula C10H11N3O and a molecular weight of 189.22 g/mol. Its IUPAC name is 11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one.

Molecular Properties

Compound Name11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
PubChem CID3613608
Molecular FormulaC10H11N3O
Molecular Weight189.22 g/mol
Exact Mass189.09
IUPAC Name11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
SMILESCc1cc2nc3c(c(=O)n2[nH]1)CCC3
InChIInChI=1S/C10H11N3O/c1-6-5-9-11-8-4-2-3-7(8)10(14)13(9)12-6/h5,12H,2-4H2,1H3
InChIKeyQJQXIYUOENHAQH-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[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
The IUPAC name of 11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one (CID 3613608) is 11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one.
What is the SMILES notation for 11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
The canonical SMILES for 11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one is Cc1cc2nc3c(c(=O)n2[nH]1)CCC3.
What is the InChIKey of 11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
The InChIKey is QJQXIYUOENHAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O/c1-6-5-9-11-8-4-2-3-7(8)10(14)13(9)12-6/h5,12H,2-4H2,1H3.
What are the key properties of 11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-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[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one is sourced from PubChem (CID 3613608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).