7,11,12-trimethyl-5,6-diazatricyclo[8.1.1.03,8]dodeca-2,6,8-trien-4-one

C13H16N2O — CID 71206021

IUPAC7,11,12-trimethyl-5,6-diazatricyclo[8.1.1.03,8]dodeca-2,6,8-trien-4-one
SMILESCc1n[nH]c(=O)c2c1=CC1C(C)C(C=2)C1C
InChIInChI=1S/C13H16N2O/c1-6-9-4-11-8(3)14-15-13(16)12(11)5-10(6)7(9)2/h4-7,9-10H,1-3H3,(H,15,16)
InChIKeyIDCLGBVGCVHFHD-UHFFFAOYSA-N
MW216.28 g/mol
LogP0.17
Rot. Bonds

About 7,11,12-trimethyl-5,6-diazatricyclo[8.1.1.03,8]dodeca-2,6,8-trien-4-one

7,11,12-trimethyl-5,6-diazatricyclo[8.1.1.03,8]dodeca-2,6,8-trien-4-one (PubChem CID 71206021) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 7,11,12-trimethyl-5,6-diazatricyclo[8.1.1.03,8]dodeca-2,6,8-trien-4-one.

Molecular Properties

Compound Name7,11,12-trimethyl-5,6-diazatricyclo[8.1.1.03,8]dodeca-2,6,8-trien-4-one
PubChem CID71206021
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name7,11,12-trimethyl-5,6-diazatricyclo[8.1.1.03,8]dodeca-2,6,8-trien-4-one
SMILESCc1n[nH]c(=O)c2c1=CC1C(C)C(C=2)C1C
InChIInChI=1S/C13H16N2O/c1-6-9-4-11-8(3)14-15-13(16)12(11)5-10(6)7(9)2/h4-7,9-10H,1-3H3,(H,15,16)
InChIKeyIDCLGBVGCVHFHD-UHFFFAOYSA-N
XLogP0.17
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7,11,12-trimethyl-5,6-diazatricyclo[8.1.1.03,8]dodeca-2,6,8-trien-4-one?
The IUPAC name of 7,11,12-trimethyl-5,6-diazatricyclo[8.1.1.03,8]dodeca-2,6,8-trien-4-one (CID 71206021) is 7,11,12-trimethyl-5,6-diazatricyclo[8.1.1.03,8]dodeca-2,6,8-trien-4-one.
What is the SMILES notation for 7,11,12-trimethyl-5,6-diazatricyclo[8.1.1.03,8]dodeca-2,6,8-trien-4-one?
The canonical SMILES for 7,11,12-trimethyl-5,6-diazatricyclo[8.1.1.03,8]dodeca-2,6,8-trien-4-one is Cc1n[nH]c(=O)c2c1=CC1C(C)C(C=2)C1C.
What is the InChIKey of 7,11,12-trimethyl-5,6-diazatricyclo[8.1.1.03,8]dodeca-2,6,8-trien-4-one?
The InChIKey is IDCLGBVGCVHFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-6-9-4-11-8(3)14-15-13(16)12(11)5-10(6)7(9)2/h4-7,9-10H,1-3H3,(H,15,16).
What are the key properties of 7,11,12-trimethyl-5,6-diazatricyclo[8.1.1.03,8]dodeca-2,6,8-trien-4-one?
7,11,12-trimethyl-5,6-diazatricyclo[8.1.1.03,8]dodeca-2,6,8-trien-4-one has a molecular weight of 216.28 g/mol, XLogP of 0.17, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,11,12-trimethyl-5,6-diazatricyclo[8.1.1.03,8]dodeca-2,6,8-trien-4-one is sourced from PubChem (CID 71206021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).