2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1(12),2,5,7,9-pentaene-4,11-dione

C9H4N4O2 — CID 72733938

IUPAC2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1(12),2,5,7,9-pentaene-4,11-dione
SMILESO=C1N=C2C=CC=C3C(=O)N=NC(=N1)C32
InChIInChI=1S/C9H4N4O2/c14-8-4-2-1-3-5-6(4)7(12-13-8)11-9(15)10-5/h1-3,6H
InChIKeyTXBQFGCYVQEENN-UHFFFAOYSA-N
MW200.16 g/mol
LogP1.06
Rot. Bonds

About 2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1(12),2,5,7,9-pentaene-4,11-dione

2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1(12),2,5,7,9-pentaene-4,11-dione (PubChem CID 72733938) has the molecular formula C9H4N4O2 and a molecular weight of 200.16 g/mol. Its IUPAC name is 2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1(12),2,5,7,9-pentaene-4,11-dione.

Molecular Properties

Compound Name2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1(12),2,5,7,9-pentaene-4,11-dione
PubChem CID72733938
Molecular FormulaC9H4N4O2
Molecular Weight200.16 g/mol
Exact Mass200.03
IUPAC Name2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1(12),2,5,7,9-pentaene-4,11-dione
SMILESO=C1N=C2C=CC=C3C(=O)N=NC(=N1)C32
InChIInChI=1S/C9H4N4O2/c14-8-4-2-1-3-5-6(4)7(12-13-8)11-9(15)10-5/h1-3,6H
InChIKeyTXBQFGCYVQEENN-UHFFFAOYSA-N
XLogP1.06
TPSA83.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.16
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-Methylquinazoline-4,8-dione
CID 75017403

Frequently Asked Questions

What is the IUPAC name of 2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1(12),2,5,7,9-pentaene-4,11-dione?
The IUPAC name of 2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1(12),2,5,7,9-pentaene-4,11-dione (CID 72733938) is 2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1(12),2,5,7,9-pentaene-4,11-dione.
What is the SMILES notation for 2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1(12),2,5,7,9-pentaene-4,11-dione?
The canonical SMILES for 2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1(12),2,5,7,9-pentaene-4,11-dione is O=C1N=C2C=CC=C3C(=O)N=NC(=N1)C32.
What is the InChIKey of 2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1(12),2,5,7,9-pentaene-4,11-dione?
The InChIKey is TXBQFGCYVQEENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4N4O2/c14-8-4-2-1-3-5-6(4)7(12-13-8)11-9(15)10-5/h1-3,6H.
What are the key properties of 2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1(12),2,5,7,9-pentaene-4,11-dione?
2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1(12),2,5,7,9-pentaene-4,11-dione has a molecular weight of 200.16 g/mol, XLogP of 1.06, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1(12),2,5,7,9-pentaene-4,11-dione is sourced from PubChem (CID 72733938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).