6,9-diamino-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodeca-5,9-diene-4,11-dione

C8H10N6O2 — CID 118987303

IUPAC6,9-diamino-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodeca-5,9-diene-4,11-dione
SMILESNC1=NC(=O)NC2C3NC(=O)N=C(N)C3C12
InChIInChI=1S/C8H10N6O2/c9-5-1-2-4(3(1)11-7(15)13-5)12-8(16)14-6(2)10/h1-4H,(H3,9,11,13,15)(H3,10,12,14,16)
InChIKeyQSUXHMJFIWLEKE-UHFFFAOYSA-N
MW222.21 g/mol
LogP-1.87
Rot. Bonds

About 6,9-diamino-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodeca-5,9-diene-4,11-dione

6,9-diamino-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodeca-5,9-diene-4,11-dione (PubChem CID 118987303) has the molecular formula C8H10N6O2 and a molecular weight of 222.21 g/mol. Its IUPAC name is 6,9-diamino-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodeca-5,9-diene-4,11-dione.

Molecular Properties

Compound Name6,9-diamino-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodeca-5,9-diene-4,11-dione
PubChem CID118987303
Molecular FormulaC8H10N6O2
Molecular Weight222.21 g/mol
Exact Mass222.09
IUPAC Name6,9-diamino-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodeca-5,9-diene-4,11-dione
SMILESNC1=NC(=O)NC2C3NC(=O)N=C(N)C3C12
InChIInChI=1S/C8H10N6O2/c9-5-1-2-4(3(1)11-7(15)13-5)12-8(16)14-6(2)10/h1-4H,(H3,9,11,13,15)(H3,10,12,14,16)
InChIKeyQSUXHMJFIWLEKE-UHFFFAOYSA-N
XLogP-1.87
TPSA134.96 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 5-1.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6,9-diamino-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodeca-5,9-diene-4,11-dione?
The IUPAC name of 6,9-diamino-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodeca-5,9-diene-4,11-dione (CID 118987303) is 6,9-diamino-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodeca-5,9-diene-4,11-dione.
What is the SMILES notation for 6,9-diamino-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodeca-5,9-diene-4,11-dione?
The canonical SMILES for 6,9-diamino-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodeca-5,9-diene-4,11-dione is NC1=NC(=O)NC2C3NC(=O)N=C(N)C3C12.
What is the InChIKey of 6,9-diamino-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodeca-5,9-diene-4,11-dione?
The InChIKey is QSUXHMJFIWLEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N6O2/c9-5-1-2-4(3(1)11-7(15)13-5)12-8(16)14-6(2)10/h1-4H,(H3,9,11,13,15)(H3,10,12,14,16).
What are the key properties of 6,9-diamino-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodeca-5,9-diene-4,11-dione?
6,9-diamino-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodeca-5,9-diene-4,11-dione has a molecular weight of 222.21 g/mol, XLogP of -1.87, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,9-diamino-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodeca-5,9-diene-4,11-dione is sourced from PubChem (CID 118987303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).