4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,9,12-hexaen-11-one

C9H4N4O — CID 143829571

IUPAC4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,9,12-hexaen-11-one
SMILESO=C1C=CC2=c3cncnc3=NC2=N1
InChIInChI=1S/C9H4N4O/c14-7-2-1-5-6-3-10-4-11-8(6)13-9(5)12-7/h1-4H
InChIKeyGMLLSXJQUYORRU-UHFFFAOYSA-N
MW184.16 g/mol
LogP-1.24
Rot. Bonds

About 4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,9,12-hexaen-11-one

4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,9,12-hexaen-11-one (PubChem CID 143829571) has the molecular formula C9H4N4O and a molecular weight of 184.16 g/mol. Its IUPAC name is 4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,9,12-hexaen-11-one.

Molecular Properties

Compound Name4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,9,12-hexaen-11-one
PubChem CID143829571
Molecular FormulaC9H4N4O
Molecular Weight184.16 g/mol
Exact Mass184.04
IUPAC Name4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,9,12-hexaen-11-one
SMILESO=C1C=CC2=c3cncnc3=NC2=N1
InChIInChI=1S/C9H4N4O/c14-7-2-1-5-6-3-10-4-11-8(6)13-9(5)12-7/h1-4H
InChIKeyGMLLSXJQUYORRU-UHFFFAOYSA-N
XLogP-1.24
TPSA67.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.16
LogP ≤ 5-1.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,9,12-hexaen-11-one?
The IUPAC name of 4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,9,12-hexaen-11-one (CID 143829571) is 4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,9,12-hexaen-11-one.
What is the SMILES notation for 4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,9,12-hexaen-11-one?
The canonical SMILES for 4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,9,12-hexaen-11-one is O=C1C=CC2=c3cncnc3=NC2=N1.
What is the InChIKey of 4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,9,12-hexaen-11-one?
The InChIKey is GMLLSXJQUYORRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4N4O/c14-7-2-1-5-6-3-10-4-11-8(6)13-9(5)12-7/h1-4H.
What are the key properties of 4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,9,12-hexaen-11-one?
4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,9,12-hexaen-11-one has a molecular weight of 184.16 g/mol, XLogP of -1.24, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,9,12-hexaen-11-one is sourced from PubChem (CID 143829571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).