6-chloro-4,11,12-trimethyl-2,8-diazabicyclo[5.5.0]dodeca-1(12),2,6,8-tetraene

C13H17ClN2 — CID 123770228

IUPAC6-chloro-4,11,12-trimethyl-2,8-diazabicyclo[5.5.0]dodeca-1(12),2,6,8-tetraene
SMILESCC1=C2N=CC(C)CC(Cl)=C2N=CCC1C
InChIInChI=1S/C13H17ClN2/c1-8-6-11(14)13-12(16-7-8)10(3)9(2)4-5-15-13/h5,7-9H,4,6H2,1-3H3
InChIKeyZSZAKKKESXNWPD-UHFFFAOYSA-N
MW236.75 g/mol
LogP3.93
Rot. Bonds

About 6-chloro-4,11,12-trimethyl-2,8-diazabicyclo[5.5.0]dodeca-1(12),2,6,8-tetraene

6-chloro-4,11,12-trimethyl-2,8-diazabicyclo[5.5.0]dodeca-1(12),2,6,8-tetraene (PubChem CID 123770228) has the molecular formula C13H17ClN2 and a molecular weight of 236.75 g/mol. Its IUPAC name is 6-chloro-4,11,12-trimethyl-2,8-diazabicyclo[5.5.0]dodeca-1(12),2,6,8-tetraene.

Molecular Properties

Compound Name6-chloro-4,11,12-trimethyl-2,8-diazabicyclo[5.5.0]dodeca-1(12),2,6,8-tetraene
PubChem CID123770228
Molecular FormulaC13H17ClN2
Molecular Weight236.75 g/mol
Exact Mass236.11
IUPAC Name6-chloro-4,11,12-trimethyl-2,8-diazabicyclo[5.5.0]dodeca-1(12),2,6,8-tetraene
SMILESCC1=C2N=CC(C)CC(Cl)=C2N=CCC1C
InChIInChI=1S/C13H17ClN2/c1-8-6-11(14)13-12(16-7-8)10(3)9(2)4-5-15-13/h5,7-9H,4,6H2,1-3H3
InChIKeyZSZAKKKESXNWPD-UHFFFAOYSA-N
XLogP3.93
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.75
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4,11,12-trimethyl-2,8-diazabicyclo[5.5.0]dodeca-1(12),2,6,8-tetraene?
The IUPAC name of 6-chloro-4,11,12-trimethyl-2,8-diazabicyclo[5.5.0]dodeca-1(12),2,6,8-tetraene (CID 123770228) is 6-chloro-4,11,12-trimethyl-2,8-diazabicyclo[5.5.0]dodeca-1(12),2,6,8-tetraene.
What is the SMILES notation for 6-chloro-4,11,12-trimethyl-2,8-diazabicyclo[5.5.0]dodeca-1(12),2,6,8-tetraene?
The canonical SMILES for 6-chloro-4,11,12-trimethyl-2,8-diazabicyclo[5.5.0]dodeca-1(12),2,6,8-tetraene is CC1=C2N=CC(C)CC(Cl)=C2N=CCC1C.
What is the InChIKey of 6-chloro-4,11,12-trimethyl-2,8-diazabicyclo[5.5.0]dodeca-1(12),2,6,8-tetraene?
The InChIKey is ZSZAKKKESXNWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2/c1-8-6-11(14)13-12(16-7-8)10(3)9(2)4-5-15-13/h5,7-9H,4,6H2,1-3H3.
What are the key properties of 6-chloro-4,11,12-trimethyl-2,8-diazabicyclo[5.5.0]dodeca-1(12),2,6,8-tetraene?
6-chloro-4,11,12-trimethyl-2,8-diazabicyclo[5.5.0]dodeca-1(12),2,6,8-tetraene has a molecular weight of 236.75 g/mol, XLogP of 3.93, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4,11,12-trimethyl-2,8-diazabicyclo[5.5.0]dodeca-1(12),2,6,8-tetraene is sourced from PubChem (CID 123770228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).