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

C9H4N4O — CID 66769975

IUPAC4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,6,8,10,12-hexaen-5-one
SMILESO=C1N=CC2=c3cccnc3=NC2=N1
InChIInChI=1S/C9H4N4O/c14-9-11-4-6-5-2-1-3-10-7(5)12-8(6)13-9/h1-4H
InChIKeyOKIBJZYRXJEDEE-UHFFFAOYSA-N
MW184.16 g/mol
LogP-0.53
Rot. Bonds

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

4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,6,8,10,12-hexaen-5-one (PubChem CID 66769975) 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-1,3,6,8,10,12-hexaen-5-one.

Molecular Properties

Compound Name4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,6,8,10,12-hexaen-5-one
PubChem CID66769975
Molecular FormulaC9H4N4O
Molecular Weight184.16 g/mol
Exact Mass184.04
IUPAC Name4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,6,8,10,12-hexaen-5-one
SMILESO=C1N=CC2=c3cccnc3=NC2=N1
InChIInChI=1S/C9H4N4O/c14-9-11-4-6-5-2-1-3-10-7(5)12-8(6)13-9/h1-4H
InChIKeyOKIBJZYRXJEDEE-UHFFFAOYSA-N
XLogP-0.53
TPSA67.04 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.16
LogP ≤ 5-0.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,6,8,10,12-hexaen-5-one?
The IUPAC name of 4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,6,8,10,12-hexaen-5-one (CID 66769975) is 4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,6,8,10,12-hexaen-5-one.
What is the SMILES notation for 4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,6,8,10,12-hexaen-5-one?
The canonical SMILES for 4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,6,8,10,12-hexaen-5-one is O=C1N=CC2=c3cccnc3=NC2=N1.
What is the InChIKey of 4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,6,8,10,12-hexaen-5-one?
The InChIKey is OKIBJZYRXJEDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4N4O/c14-9-11-4-6-5-2-1-3-10-7(5)12-8(6)13-9/h1-4H.
What are the key properties of 4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,6,8,10,12-hexaen-5-one?
4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,6,8,10,12-hexaen-5-one has a molecular weight of 184.16 g/mol, XLogP of -0.53, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,6,8,10,12-hexaen-5-one is sourced from PubChem (CID 66769975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).