10-propan-2-yl-3,9,11-triazabicyclo[5.4.0]undeca-1,3,4,6,9-pentaene

C11H13N3 — CID 176541970

IUPAC10-propan-2-yl-3,9,11-triazabicyclo[5.4.0]undeca-1,3,4,6,9-pentaene
SMILESCC(C)C1=NCC2=CC=C=NC=C2N1
InChIInChI=1S/C11H13N3/c1-8(2)11-13-6-9-4-3-5-12-7-10(9)14-11/h3-4,7-8H,6H2,1-2H3,(H,13,14)
InChIKeyHUFPYOKABWNMAG-UHFFFAOYSA-N
MW187.25 g/mol
LogP1.65
Rot. Bonds1

About 10-propan-2-yl-3,9,11-triazabicyclo[5.4.0]undeca-1,3,4,6,9-pentaene

10-propan-2-yl-3,9,11-triazabicyclo[5.4.0]undeca-1,3,4,6,9-pentaene (PubChem CID 176541970) has the molecular formula C11H13N3 and a molecular weight of 187.25 g/mol. Its IUPAC name is 10-propan-2-yl-3,9,11-triazabicyclo[5.4.0]undeca-1,3,4,6,9-pentaene.

Molecular Properties

Compound Name10-propan-2-yl-3,9,11-triazabicyclo[5.4.0]undeca-1,3,4,6,9-pentaene
PubChem CID176541970
Molecular FormulaC11H13N3
Molecular Weight187.25 g/mol
Exact Mass187.11
IUPAC Name10-propan-2-yl-3,9,11-triazabicyclo[5.4.0]undeca-1,3,4,6,9-pentaene
SMILESCC(C)C1=NCC2=CC=C=NC=C2N1
InChIInChI=1S/C11H13N3/c1-8(2)11-13-6-9-4-3-5-12-7-10(9)14-11/h3-4,7-8H,6H2,1-2H3,(H,13,14)
InChIKeyHUFPYOKABWNMAG-UHFFFAOYSA-N
XLogP1.65
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.25
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 10-propan-2-yl-3,9,11-triazabicyclo[5.4.0]undeca-1,3,4,6,9-pentaene?
The IUPAC name of 10-propan-2-yl-3,9,11-triazabicyclo[5.4.0]undeca-1,3,4,6,9-pentaene (CID 176541970) is 10-propan-2-yl-3,9,11-triazabicyclo[5.4.0]undeca-1,3,4,6,9-pentaene.
What is the SMILES notation for 10-propan-2-yl-3,9,11-triazabicyclo[5.4.0]undeca-1,3,4,6,9-pentaene?
The canonical SMILES for 10-propan-2-yl-3,9,11-triazabicyclo[5.4.0]undeca-1,3,4,6,9-pentaene is CC(C)C1=NCC2=CC=C=NC=C2N1.
What is the InChIKey of 10-propan-2-yl-3,9,11-triazabicyclo[5.4.0]undeca-1,3,4,6,9-pentaene?
The InChIKey is HUFPYOKABWNMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3/c1-8(2)11-13-6-9-4-3-5-12-7-10(9)14-11/h3-4,7-8H,6H2,1-2H3,(H,13,14).
What are the key properties of 10-propan-2-yl-3,9,11-triazabicyclo[5.4.0]undeca-1,3,4,6,9-pentaene?
10-propan-2-yl-3,9,11-triazabicyclo[5.4.0]undeca-1,3,4,6,9-pentaene has a molecular weight of 187.25 g/mol, XLogP of 1.65, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-propan-2-yl-3,9,11-triazabicyclo[5.4.0]undeca-1,3,4,6,9-pentaene is sourced from PubChem (CID 176541970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).