12-methyl-1,4-diazabicyclo[5.5.0]dodeca-7,8,11-triene

C11H16N2 — CID 122605718

IUPAC12-methyl-1,4-diazabicyclo[5.5.0]dodeca-7,8,11-triene
SMILESCC1=CCC=C=C2CCNCCN21
InChIInChI=1S/C11H16N2/c1-10-4-2-3-5-11-6-7-12-8-9-13(10)11/h3-4,12H,2,6-9H2,1H3
InChIKeyKIJSRFOCIFFKIZ-UHFFFAOYSA-N
MW176.26 g/mol
LogP1.63
Rot. Bonds

About 12-methyl-1,4-diazabicyclo[5.5.0]dodeca-7,8,11-triene

12-methyl-1,4-diazabicyclo[5.5.0]dodeca-7,8,11-triene (PubChem CID 122605718) has the molecular formula C11H16N2 and a molecular weight of 176.26 g/mol. Its IUPAC name is 12-methyl-1,4-diazabicyclo[5.5.0]dodeca-7,8,11-triene.

Molecular Properties

Compound Name12-methyl-1,4-diazabicyclo[5.5.0]dodeca-7,8,11-triene
PubChem CID122605718
Molecular FormulaC11H16N2
Molecular Weight176.26 g/mol
Exact Mass176.13
IUPAC Name12-methyl-1,4-diazabicyclo[5.5.0]dodeca-7,8,11-triene
SMILESCC1=CCC=C=C2CCNCCN21
InChIInChI=1S/C11H16N2/c1-10-4-2-3-5-11-6-7-12-8-9-13(10)11/h3-4,12H,2,6-9H2,1H3
InChIKeyKIJSRFOCIFFKIZ-UHFFFAOYSA-N
XLogP1.63
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 12-methyl-1,4-diazabicyclo[5.5.0]dodeca-7,8,11-triene?
The IUPAC name of 12-methyl-1,4-diazabicyclo[5.5.0]dodeca-7,8,11-triene (CID 122605718) is 12-methyl-1,4-diazabicyclo[5.5.0]dodeca-7,8,11-triene.
What is the SMILES notation for 12-methyl-1,4-diazabicyclo[5.5.0]dodeca-7,8,11-triene?
The canonical SMILES for 12-methyl-1,4-diazabicyclo[5.5.0]dodeca-7,8,11-triene is CC1=CCC=C=C2CCNCCN21.
What is the InChIKey of 12-methyl-1,4-diazabicyclo[5.5.0]dodeca-7,8,11-triene?
The InChIKey is KIJSRFOCIFFKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2/c1-10-4-2-3-5-11-6-7-12-8-9-13(10)11/h3-4,12H,2,6-9H2,1H3.
What are the key properties of 12-methyl-1,4-diazabicyclo[5.5.0]dodeca-7,8,11-triene?
12-methyl-1,4-diazabicyclo[5.5.0]dodeca-7,8,11-triene has a molecular weight of 176.26 g/mol, XLogP of 1.63, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methyl-1,4-diazabicyclo[5.5.0]dodeca-7,8,11-triene is sourced from PubChem (CID 122605718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).