1,4,7,10-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-2,8-dione

C8H4N4O2 — CID 12630334

IUPAC1,4,7,10-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-2,8-dione
SMILESO=c1c2nccn2c(=O)c2nccn12
InChIInChI=1S/C8H4N4O2/c13-7-5-9-1-3-11(5)8(14)6-10-2-4-12(6)7/h1-4H
InChIKeySCHCQSDINJJQCW-UHFFFAOYSA-N
MW188.15 g/mol
LogP-0.86
Rot. Bonds

About 1,4,7,10-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-2,8-dione

1,4,7,10-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-2,8-dione (PubChem CID 12630334) has the molecular formula C8H4N4O2 and a molecular weight of 188.15 g/mol. Its IUPAC name is 1,4,7,10-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-2,8-dione.

Molecular Properties

Compound Name1,4,7,10-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-2,8-dione
PubChem CID12630334
Molecular FormulaC8H4N4O2
Molecular Weight188.15 g/mol
Exact Mass188.03
IUPAC Name1,4,7,10-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-2,8-dione
SMILESO=c1c2nccn2c(=O)c2nccn12
InChIInChI=1S/C8H4N4O2/c13-7-5-9-1-3-11(5)8(14)6-10-2-4-12(6)7/h1-4H
InChIKeySCHCQSDINJJQCW-UHFFFAOYSA-N
XLogP-0.86
TPSA68.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.15
LogP ≤ 5-0.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,4,7,10-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-2,8-dione?
The IUPAC name of 1,4,7,10-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-2,8-dione (CID 12630334) is 1,4,7,10-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-2,8-dione.
What is the SMILES notation for 1,4,7,10-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-2,8-dione?
The canonical SMILES for 1,4,7,10-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-2,8-dione is O=c1c2nccn2c(=O)c2nccn12.
What is the InChIKey of 1,4,7,10-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-2,8-dione?
The InChIKey is SCHCQSDINJJQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4N4O2/c13-7-5-9-1-3-11(5)8(14)6-10-2-4-12(6)7/h1-4H.
What are the key properties of 1,4,7,10-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-2,8-dione?
1,4,7,10-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-2,8-dione has a molecular weight of 188.15 g/mol, XLogP of -0.86, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,7,10-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-2,8-dione is sourced from PubChem (CID 12630334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).