6-propan-2-yl-1,6,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-2,11-dione

C11H12N4O2 — CID 166965105

IUPAC6-propan-2-yl-1,6,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-2,11-dione
SMILESCC(C)n1ccc2c(=O)n3c(nc21)NC(=O)C3
InChIInChI=1S/C11H12N4O2/c1-6(2)14-4-3-7-9(14)13-11-12-8(16)5-15(11)10(7)17/h3-4,6H,5H2,1-2H3,(H,12,13,16)
InChIKeyPOCVZVNBUMMHPX-UHFFFAOYSA-N
MW232.24 g/mol
LogP0.73
Rot. Bonds1

About 6-propan-2-yl-1,6,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-2,11-dione

6-propan-2-yl-1,6,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-2,11-dione (PubChem CID 166965105) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is 6-propan-2-yl-1,6,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-2,11-dione.

Molecular Properties

Compound Name6-propan-2-yl-1,6,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-2,11-dione
PubChem CID166965105
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC Name6-propan-2-yl-1,6,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-2,11-dione
SMILESCC(C)n1ccc2c(=O)n3c(nc21)NC(=O)C3
InChIInChI=1S/C11H12N4O2/c1-6(2)14-4-3-7-9(14)13-11-12-8(16)5-15(11)10(7)17/h3-4,6H,5H2,1-2H3,(H,12,13,16)
InChIKeyPOCVZVNBUMMHPX-UHFFFAOYSA-N
XLogP0.73
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-propan-2-yl-1,6,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-2,11-dione?
The IUPAC name of 6-propan-2-yl-1,6,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-2,11-dione (CID 166965105) is 6-propan-2-yl-1,6,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-2,11-dione.
What is the SMILES notation for 6-propan-2-yl-1,6,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-2,11-dione?
The canonical SMILES for 6-propan-2-yl-1,6,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-2,11-dione is CC(C)n1ccc2c(=O)n3c(nc21)NC(=O)C3.
What is the InChIKey of 6-propan-2-yl-1,6,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-2,11-dione?
The InChIKey is POCVZVNBUMMHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2/c1-6(2)14-4-3-7-9(14)13-11-12-8(16)5-15(11)10(7)17/h3-4,6H,5H2,1-2H3,(H,12,13,16).
What are the key properties of 6-propan-2-yl-1,6,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-2,11-dione?
6-propan-2-yl-1,6,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-2,11-dione has a molecular weight of 232.24 g/mol, XLogP of 0.73, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propan-2-yl-1,6,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-2,11-dione is sourced from PubChem (CID 166965105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).