3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,6,8,11-hexaen-10-one

C9H4N4O — CID 69477024

IUPAC3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,6,8,11-hexaen-10-one
SMILESO=c1ccc2c3c(ncnc3n1)N=C2
InChIInChI=1S/C9H4N4O/c14-6-2-1-5-3-10-8-7(5)9(13-6)12-4-11-8/h1-4H
InChIKeyCUDLSLSILVMITR-UHFFFAOYSA-N
MW184.16 g/mol
LogP0.45
Rot. Bonds

About 3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,6,8,11-hexaen-10-one

3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,6,8,11-hexaen-10-one (PubChem CID 69477024) has the molecular formula C9H4N4O and a molecular weight of 184.16 g/mol. Its IUPAC name is 3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,6,8,11-hexaen-10-one.

Molecular Properties

Compound Name3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,6,8,11-hexaen-10-one
PubChem CID69477024
Molecular FormulaC9H4N4O
Molecular Weight184.16 g/mol
Exact Mass184.04
IUPAC Name3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,6,8,11-hexaen-10-one
SMILESO=c1ccc2c3c(ncnc3n1)N=C2
InChIInChI=1S/C9H4N4O/c14-6-2-1-5-3-10-8-7(5)9(13-6)12-4-11-8/h1-4H
InChIKeyCUDLSLSILVMITR-UHFFFAOYSA-N
XLogP0.45
TPSA68.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.16
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,6,8,11-hexaen-10-one?
The IUPAC name of 3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,6,8,11-hexaen-10-one (CID 69477024) is 3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,6,8,11-hexaen-10-one.
What is the SMILES notation for 3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,6,8,11-hexaen-10-one?
The canonical SMILES for 3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,6,8,11-hexaen-10-one is O=c1ccc2c3c(ncnc3n1)N=C2.
What is the InChIKey of 3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,6,8,11-hexaen-10-one?
The InChIKey is CUDLSLSILVMITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4N4O/c14-6-2-1-5-3-10-8-7(5)9(13-6)12-4-11-8/h1-4H.
What are the key properties of 3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,6,8,11-hexaen-10-one?
3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,6,8,11-hexaen-10-one has a molecular weight of 184.16 g/mol, XLogP of 0.45, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,6,8,11-hexaen-10-one is sourced from PubChem (CID 69477024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).