4,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

C9H6N4O — CID 164745391

IUPAC4,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESO=c1[nH]ncc2c1[nH]c1ncccc12
InChIInChI=1S/C9H6N4O/c14-9-7-6(4-11-13-9)5-2-1-3-10-8(5)12-7/h1-4H,(H,10,12)(H,13,14)
InChIKeyJDJSKNVGWOWYQQ-UHFFFAOYSA-N
MW186.17 g/mol
LogP0.80
Rot. Bonds

About 4,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

4,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (PubChem CID 164745391) has the molecular formula C9H6N4O and a molecular weight of 186.17 g/mol. Its IUPAC name is 4,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.

Molecular Properties

Compound Name4,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
PubChem CID164745391
Molecular FormulaC9H6N4O
Molecular Weight186.17 g/mol
Exact Mass186.05
IUPAC Name4,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESO=c1[nH]ncc2c1[nH]c1ncccc12
InChIInChI=1S/C9H6N4O/c14-9-7-6(4-11-13-9)5-2-1-3-10-8(5)12-7/h1-4H,(H,10,12)(H,13,14)
InChIKeyJDJSKNVGWOWYQQ-UHFFFAOYSA-N
XLogP0.80
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.17
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The IUPAC name of 4,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (CID 164745391) is 4,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.
What is the SMILES notation for 4,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The canonical SMILES for 4,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is O=c1[nH]ncc2c1[nH]c1ncccc12.
What is the InChIKey of 4,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The InChIKey is JDJSKNVGWOWYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N4O/c14-9-7-6(4-11-13-9)5-2-1-3-10-8(5)12-7/h1-4H,(H,10,12)(H,13,14).
What are the key properties of 4,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
4,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one has a molecular weight of 186.17 g/mol, XLogP of 0.80, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is sourced from PubChem (CID 164745391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).