3,8-diazabicyclo[5.4.0]undeca-1(7),2,4,5,8,10-hexaene;propane

C12H14N2 — CID 143498615

IUPAC3,8-diazabicyclo[5.4.0]undeca-1(7),2,4,5,8,10-hexaene;propane
SMILESC1=CN=Cc2cccnc2C=1.CCC
InChIInChI=1S/C9H6N2.C3H8/c1-3-8-7-10-5-2-4-9(8)11-6-1;1-3-2/h1,3-7H;3H2,1-2H3
InChIKeyHAHAUGPFHQJRRS-UHFFFAOYSA-N
MW186.26 g/mol
LogP3.06
Rot. Bonds

About 3,8-diazabicyclo[5.4.0]undeca-1(7),2,4,5,8,10-hexaene;propane

3,8-diazabicyclo[5.4.0]undeca-1(7),2,4,5,8,10-hexaene;propane (PubChem CID 143498615) has the molecular formula C12H14N2 and a molecular weight of 186.26 g/mol. Its IUPAC name is 3,8-diazabicyclo[5.4.0]undeca-1(7),2,4,5,8,10-hexaene;propane.

Molecular Properties

Compound Name3,8-diazabicyclo[5.4.0]undeca-1(7),2,4,5,8,10-hexaene;propane
PubChem CID143498615
Molecular FormulaC12H14N2
Molecular Weight186.26 g/mol
Exact Mass186.12
IUPAC Name3,8-diazabicyclo[5.4.0]undeca-1(7),2,4,5,8,10-hexaene;propane
SMILESC1=CN=Cc2cccnc2C=1.CCC
InChIInChI=1S/C9H6N2.C3H8/c1-3-8-7-10-5-2-4-9(8)11-6-1;1-3-2/h1,3-7H;3H2,1-2H3
InChIKeyHAHAUGPFHQJRRS-UHFFFAOYSA-N
XLogP3.06
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.26
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,8-diazabicyclo[5.4.0]undeca-1(7),2,4,5,8,10-hexaene;propane?
The IUPAC name of 3,8-diazabicyclo[5.4.0]undeca-1(7),2,4,5,8,10-hexaene;propane (CID 143498615) is 3,8-diazabicyclo[5.4.0]undeca-1(7),2,4,5,8,10-hexaene;propane.
What is the SMILES notation for 3,8-diazabicyclo[5.4.0]undeca-1(7),2,4,5,8,10-hexaene;propane?
The canonical SMILES for 3,8-diazabicyclo[5.4.0]undeca-1(7),2,4,5,8,10-hexaene;propane is C1=CN=Cc2cccnc2C=1.CCC.
What is the InChIKey of 3,8-diazabicyclo[5.4.0]undeca-1(7),2,4,5,8,10-hexaene;propane?
The InChIKey is HAHAUGPFHQJRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2.C3H8/c1-3-8-7-10-5-2-4-9(8)11-6-1;1-3-2/h1,3-7H;3H2,1-2H3.
What are the key properties of 3,8-diazabicyclo[5.4.0]undeca-1(7),2,4,5,8,10-hexaene;propane?
3,8-diazabicyclo[5.4.0]undeca-1(7),2,4,5,8,10-hexaene;propane has a molecular weight of 186.26 g/mol, XLogP of 3.06, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-diazabicyclo[5.4.0]undeca-1(7),2,4,5,8,10-hexaene;propane is sourced from PubChem (CID 143498615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).