3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),3,7,13-tetraene

C13H16N2 — CID 90751687

IUPAC3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),3,7,13-tetraene
SMILESC1=CCC2CCC=C3CCN=NC3C2=C1
InChIInChI=1S/C13H16N2/c1-2-7-12-10(4-1)5-3-6-11-8-9-14-15-13(11)12/h1-2,6-7,10,13H,3-5,8-9H2
InChIKeyILGVILICLMOLFA-UHFFFAOYSA-N
MW200.28 g/mol
LogP3.43
Rot. Bonds

About 3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),3,7,13-tetraene

3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),3,7,13-tetraene (PubChem CID 90751687) has the molecular formula C13H16N2 and a molecular weight of 200.28 g/mol. Its IUPAC name is 3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),3,7,13-tetraene.

Molecular Properties

Compound Name3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),3,7,13-tetraene
PubChem CID90751687
Molecular FormulaC13H16N2
Molecular Weight200.28 g/mol
Exact Mass200.13
IUPAC Name3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),3,7,13-tetraene
SMILESC1=CCC2CCC=C3CCN=NC3C2=C1
InChIInChI=1S/C13H16N2/c1-2-7-12-10(4-1)5-3-6-11-8-9-14-15-13(11)12/h1-2,6-7,10,13H,3-5,8-9H2
InChIKeyILGVILICLMOLFA-UHFFFAOYSA-N
XLogP3.43
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),3,7,13-tetraene?
The IUPAC name of 3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),3,7,13-tetraene (CID 90751687) is 3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),3,7,13-tetraene.
What is the SMILES notation for 3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),3,7,13-tetraene?
The canonical SMILES for 3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),3,7,13-tetraene is C1=CCC2CCC=C3CCN=NC3C2=C1.
What is the InChIKey of 3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),3,7,13-tetraene?
The InChIKey is ILGVILICLMOLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2/c1-2-7-12-10(4-1)5-3-6-11-8-9-14-15-13(11)12/h1-2,6-7,10,13H,3-5,8-9H2.
What are the key properties of 3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),3,7,13-tetraene?
3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),3,7,13-tetraene has a molecular weight of 200.28 g/mol, XLogP of 3.43, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),3,7,13-tetraene is sourced from PubChem (CID 90751687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).