3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1,3,5,9,11,13-hexaene

C10H8N4 — CID 19699118

IUPAC3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1,3,5,9,11,13-hexaene
SMILESC1=C2CCN=c3ncccc3=C2N=N1
InChIInChI=1S/C10H8N4/c1-2-8-9-7(6-13-14-9)3-5-12-10(8)11-4-1/h1-2,4,6H,3,5H2
InChIKeyCJWWDTJDPQUNTI-UHFFFAOYSA-N
MW184.20 g/mol
LogP0.56
Rot. Bonds

About 3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1,3,5,9,11,13-hexaene

3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1,3,5,9,11,13-hexaene (PubChem CID 19699118) has the molecular formula C10H8N4 and a molecular weight of 184.20 g/mol. Its IUPAC name is 3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1,3,5,9,11,13-hexaene.

Molecular Properties

Compound Name3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1,3,5,9,11,13-hexaene
PubChem CID19699118
Molecular FormulaC10H8N4
Molecular Weight184.20 g/mol
Exact Mass184.07
IUPAC Name3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1,3,5,9,11,13-hexaene
SMILESC1=C2CCN=c3ncccc3=C2N=N1
InChIInChI=1S/C10H8N4/c1-2-8-9-7(6-13-14-9)3-5-12-10(8)11-4-1/h1-2,4,6H,3,5H2
InChIKeyCJWWDTJDPQUNTI-UHFFFAOYSA-N
XLogP0.56
TPSA49.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.20
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1,3,5,9,11,13-hexaene?
The IUPAC name of 3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1,3,5,9,11,13-hexaene (CID 19699118) is 3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1,3,5,9,11,13-hexaene.
What is the SMILES notation for 3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1,3,5,9,11,13-hexaene?
The canonical SMILES for 3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1,3,5,9,11,13-hexaene is C1=C2CCN=c3ncccc3=C2N=N1.
What is the InChIKey of 3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1,3,5,9,11,13-hexaene?
The InChIKey is CJWWDTJDPQUNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4/c1-2-8-9-7(6-13-14-9)3-5-12-10(8)11-4-1/h1-2,4,6H,3,5H2.
What are the key properties of 3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1,3,5,9,11,13-hexaene?
3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1,3,5,9,11,13-hexaene has a molecular weight of 184.20 g/mol, XLogP of 0.56, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1,3,5,9,11,13-hexaene is sourced from PubChem (CID 19699118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).