6,9-dimethyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-6,8(12)-diene-2,10-dione

C11H13N3O2 — CID 143201117

IUPAC6,9-dimethyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-6,8(12)-diene-2,10-dione
SMILESCC1=CC2=C3C(C1)NC(=O)N3CC(=O)N2C
InChIInChI=1S/C11H13N3O2/c1-6-3-7-10-8(4-6)13(2)9(15)5-14(10)11(16)12-7/h4,7H,3,5H2,1-2H3,(H,12,16)
InChIKeyMPWQMUWJNWMECW-UHFFFAOYSA-N
MW219.24 g/mol
LogP0.41
Rot. Bonds

About 6,9-dimethyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-6,8(12)-diene-2,10-dione

6,9-dimethyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-6,8(12)-diene-2,10-dione (PubChem CID 143201117) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is 6,9-dimethyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-6,8(12)-diene-2,10-dione.

Molecular Properties

Compound Name6,9-dimethyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-6,8(12)-diene-2,10-dione
PubChem CID143201117
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Name6,9-dimethyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-6,8(12)-diene-2,10-dione
SMILESCC1=CC2=C3C(C1)NC(=O)N3CC(=O)N2C
InChIInChI=1S/C11H13N3O2/c1-6-3-7-10-8(4-6)13(2)9(15)5-14(10)11(16)12-7/h4,7H,3,5H2,1-2H3,(H,12,16)
InChIKeyMPWQMUWJNWMECW-UHFFFAOYSA-N
XLogP0.41
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 6,9-dimethyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-6,8(12)-diene-2,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,9-dimethyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-6,8(12)-diene-2,10-dione?
The IUPAC name of 6,9-dimethyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-6,8(12)-diene-2,10-dione (CID 143201117) is 6,9-dimethyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-6,8(12)-diene-2,10-dione.
What is the SMILES notation for 6,9-dimethyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-6,8(12)-diene-2,10-dione?
The canonical SMILES for 6,9-dimethyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-6,8(12)-diene-2,10-dione is CC1=CC2=C3C(C1)NC(=O)N3CC(=O)N2C.
What is the InChIKey of 6,9-dimethyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-6,8(12)-diene-2,10-dione?
The InChIKey is MPWQMUWJNWMECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-6-3-7-10-8(4-6)13(2)9(15)5-14(10)11(16)12-7/h4,7H,3,5H2,1-2H3,(H,12,16).
What are the key properties of 6,9-dimethyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-6,8(12)-diene-2,10-dione?
6,9-dimethyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-6,8(12)-diene-2,10-dione has a molecular weight of 219.24 g/mol, XLogP of 0.41, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,9-dimethyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-6,8(12)-diene-2,10-dione is sourced from PubChem (CID 143201117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).