3,5,11,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-one

C9H4N4O — CID 142739996

IUPAC3,5,11,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-one
SMILESO=C1c2cncnc2-c2ncncc21
InChIInChI=1S/C9H4N4O/c14-9-5-1-10-3-12-7(5)8-6(9)2-11-4-13-8/h1-4H
InChIKeySWDDGUHWYKGXRQ-UHFFFAOYSA-N
MW184.16 g/mol
LogP0.48
Rot. Bonds

About 3,5,11,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-one

3,5,11,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-one (PubChem CID 142739996) has the molecular formula C9H4N4O and a molecular weight of 184.16 g/mol. Its IUPAC name is 3,5,11,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-one.

Molecular Properties

Compound Name3,5,11,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-one
PubChem CID142739996
Molecular FormulaC9H4N4O
Molecular Weight184.16 g/mol
Exact Mass184.04
IUPAC Name3,5,11,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-one
SMILESO=C1c2cncnc2-c2ncncc21
InChIInChI=1S/C9H4N4O/c14-9-5-1-10-3-12-7(5)8-6(9)2-11-4-13-8/h1-4H
InChIKeySWDDGUHWYKGXRQ-UHFFFAOYSA-N
XLogP0.48
TPSA68.63 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 ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5,11,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-one?
The IUPAC name of 3,5,11,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-one (CID 142739996) is 3,5,11,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-one.
What is the SMILES notation for 3,5,11,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-one?
The canonical SMILES for 3,5,11,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-one is O=C1c2cncnc2-c2ncncc21.
What is the InChIKey of 3,5,11,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-one?
The InChIKey is SWDDGUHWYKGXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4N4O/c14-9-5-1-10-3-12-7(5)8-6(9)2-11-4-13-8/h1-4H.
What are the key properties of 3,5,11,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-one?
3,5,11,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-one has a molecular weight of 184.16 g/mol, XLogP of 0.48, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,11,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-one is sourced from PubChem (CID 142739996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).