3,8-diazabicyclo[5.3.0]deca-1,3,4,6,9-pentaene

C8H6N2 — CID 129201220

IUPAC3,8-diazabicyclo[5.3.0]deca-1,3,4,6,9-pentaene
SMILESC1=CC=c2[nH]ccc2=CN=1
InChIInChI=1S/C8H6N2/c1-2-8-7(3-5-10-8)6-9-4-1/h1-3,5-6,10H
InChIKeyDPBHOPOUNGCGBA-UHFFFAOYSA-N
MW130.15 g/mol
LogP-0.23
Rot. Bonds

About 3,8-diazabicyclo[5.3.0]deca-1,3,4,6,9-pentaene

3,8-diazabicyclo[5.3.0]deca-1,3,4,6,9-pentaene (PubChem CID 129201220) has the molecular formula C8H6N2 and a molecular weight of 130.15 g/mol. Its IUPAC name is 3,8-diazabicyclo[5.3.0]deca-1,3,4,6,9-pentaene.

Molecular Properties

Compound Name3,8-diazabicyclo[5.3.0]deca-1,3,4,6,9-pentaene
PubChem CID129201220
Molecular FormulaC8H6N2
Molecular Weight130.15 g/mol
Exact Mass130.05
IUPAC Name3,8-diazabicyclo[5.3.0]deca-1,3,4,6,9-pentaene
SMILESC1=CC=c2[nH]ccc2=CN=1
InChIInChI=1S/C8H6N2/c1-2-8-7(3-5-10-8)6-9-4-1/h1-3,5-6,10H
InChIKeyDPBHOPOUNGCGBA-UHFFFAOYSA-N
XLogP-0.23
TPSA28.15 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.15
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 3,8-diazabicyclo[5.3.0]deca-1,3,4,6,9-pentaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,8-diazabicyclo[5.3.0]deca-1,3,4,6,9-pentaene?
The IUPAC name of 3,8-diazabicyclo[5.3.0]deca-1,3,4,6,9-pentaene (CID 129201220) is 3,8-diazabicyclo[5.3.0]deca-1,3,4,6,9-pentaene.
What is the SMILES notation for 3,8-diazabicyclo[5.3.0]deca-1,3,4,6,9-pentaene?
The canonical SMILES for 3,8-diazabicyclo[5.3.0]deca-1,3,4,6,9-pentaene is C1=CC=c2[nH]ccc2=CN=1.
What is the InChIKey of 3,8-diazabicyclo[5.3.0]deca-1,3,4,6,9-pentaene?
The InChIKey is DPBHOPOUNGCGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2/c1-2-8-7(3-5-10-8)6-9-4-1/h1-3,5-6,10H.
What are the key properties of 3,8-diazabicyclo[5.3.0]deca-1,3,4,6,9-pentaene?
3,8-diazabicyclo[5.3.0]deca-1,3,4,6,9-pentaene has a molecular weight of 130.15 g/mol, XLogP of -0.23, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-diazabicyclo[5.3.0]deca-1,3,4,6,9-pentaene is sourced from PubChem (CID 129201220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).