3,5,13-trimethyl-3,5,9,10-tetrazatricyclo[7.4.0.02,7]trideca-1,7,10,12-tetraene-4,6-dione

C12H12N4O2 — CID 753710

IUPAC3,5,13-trimethyl-3,5,9,10-tetrazatricyclo[7.4.0.02,7]trideca-1,7,10,12-tetraene-4,6-dione
SMILESCc1ccnn2cc3c(=O)n(C)c(=O)n(C)c3c12
InChIInChI=1S/C12H12N4O2/c1-7-4-5-13-16-6-8-10(9(7)16)14(2)12(18)15(3)11(8)17/h4-6H,1-3H3
InChIKeyCGIRRPTVRPAEOY-UHFFFAOYSA-N
MW244.25 g/mol
LogP0.19
Rot. Bonds

About 3,5,13-trimethyl-3,5,9,10-tetrazatricyclo[7.4.0.02,7]trideca-1,7,10,12-tetraene-4,6-dione

3,5,13-trimethyl-3,5,9,10-tetrazatricyclo[7.4.0.02,7]trideca-1,7,10,12-tetraene-4,6-dione (PubChem CID 753710) has the molecular formula C12H12N4O2 and a molecular weight of 244.25 g/mol. Its IUPAC name is 3,5,13-trimethyl-3,5,9,10-tetrazatricyclo[7.4.0.02,7]trideca-1,7,10,12-tetraene-4,6-dione.

Molecular Properties

Compound Name3,5,13-trimethyl-3,5,9,10-tetrazatricyclo[7.4.0.02,7]trideca-1,7,10,12-tetraene-4,6-dione
PubChem CID753710
Molecular FormulaC12H12N4O2
Molecular Weight244.25 g/mol
Exact Mass244.10
IUPAC Name3,5,13-trimethyl-3,5,9,10-tetrazatricyclo[7.4.0.02,7]trideca-1,7,10,12-tetraene-4,6-dione
SMILESCc1ccnn2cc3c(=O)n(C)c(=O)n(C)c3c12
InChIInChI=1S/C12H12N4O2/c1-7-4-5-13-16-6-8-10(9(7)16)14(2)12(18)15(3)11(8)17/h4-6H,1-3H3
InChIKeyCGIRRPTVRPAEOY-UHFFFAOYSA-N
XLogP0.19
TPSA61.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,5,13-trimethyl-3,5,9,10-tetrazatricyclo[7.4.0.02,7]trideca-1,7,10,12-tetraene-4,6-dione?
The IUPAC name of 3,5,13-trimethyl-3,5,9,10-tetrazatricyclo[7.4.0.02,7]trideca-1,7,10,12-tetraene-4,6-dione (CID 753710) is 3,5,13-trimethyl-3,5,9,10-tetrazatricyclo[7.4.0.02,7]trideca-1,7,10,12-tetraene-4,6-dione.
What is the SMILES notation for 3,5,13-trimethyl-3,5,9,10-tetrazatricyclo[7.4.0.02,7]trideca-1,7,10,12-tetraene-4,6-dione?
The canonical SMILES for 3,5,13-trimethyl-3,5,9,10-tetrazatricyclo[7.4.0.02,7]trideca-1,7,10,12-tetraene-4,6-dione is Cc1ccnn2cc3c(=O)n(C)c(=O)n(C)c3c12.
What is the InChIKey of 3,5,13-trimethyl-3,5,9,10-tetrazatricyclo[7.4.0.02,7]trideca-1,7,10,12-tetraene-4,6-dione?
The InChIKey is CGIRRPTVRPAEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2/c1-7-4-5-13-16-6-8-10(9(7)16)14(2)12(18)15(3)11(8)17/h4-6H,1-3H3.
What are the key properties of 3,5,13-trimethyl-3,5,9,10-tetrazatricyclo[7.4.0.02,7]trideca-1,7,10,12-tetraene-4,6-dione?
3,5,13-trimethyl-3,5,9,10-tetrazatricyclo[7.4.0.02,7]trideca-1,7,10,12-tetraene-4,6-dione has a molecular weight of 244.25 g/mol, XLogP of 0.19, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,13-trimethyl-3,5,9,10-tetrazatricyclo[7.4.0.02,7]trideca-1,7,10,12-tetraene-4,6-dione is sourced from PubChem (CID 753710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).