9-tert-butyl-2,9-diazabicyclo[5.3.0]deca-1(7),2,3,5-tetraene

C12H16N2 — CID 137384737

IUPAC9-tert-butyl-2,9-diazabicyclo[5.3.0]deca-1(7),2,3,5-tetraene
SMILESCC(C)(C)N1CC2=C(C1)N=C=CC=C2
InChIInChI=1S/C12H16N2/c1-12(2,3)14-8-10-6-4-5-7-13-11(10)9-14/h4-6H,8-9H2,1-3H3
InChIKeyGXFQPWDMKDRDOU-UHFFFAOYSA-N
MW188.27 g/mol
LogP2.15
Rot. Bonds

About 9-tert-butyl-2,9-diazabicyclo[5.3.0]deca-1(7),2,3,5-tetraene

9-tert-butyl-2,9-diazabicyclo[5.3.0]deca-1(7),2,3,5-tetraene (PubChem CID 137384737) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is 9-tert-butyl-2,9-diazabicyclo[5.3.0]deca-1(7),2,3,5-tetraene.

Molecular Properties

Compound Name9-tert-butyl-2,9-diazabicyclo[5.3.0]deca-1(7),2,3,5-tetraene
PubChem CID137384737
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name9-tert-butyl-2,9-diazabicyclo[5.3.0]deca-1(7),2,3,5-tetraene
SMILESCC(C)(C)N1CC2=C(C1)N=C=CC=C2
InChIInChI=1S/C12H16N2/c1-12(2,3)14-8-10-6-4-5-7-13-11(10)9-14/h4-6H,8-9H2,1-3H3
InChIKeyGXFQPWDMKDRDOU-UHFFFAOYSA-N
XLogP2.15
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-tert-butyl-2,9-diazabicyclo[5.3.0]deca-1(7),2,3,5-tetraene?
The IUPAC name of 9-tert-butyl-2,9-diazabicyclo[5.3.0]deca-1(7),2,3,5-tetraene (CID 137384737) is 9-tert-butyl-2,9-diazabicyclo[5.3.0]deca-1(7),2,3,5-tetraene.
What is the SMILES notation for 9-tert-butyl-2,9-diazabicyclo[5.3.0]deca-1(7),2,3,5-tetraene?
The canonical SMILES for 9-tert-butyl-2,9-diazabicyclo[5.3.0]deca-1(7),2,3,5-tetraene is CC(C)(C)N1CC2=C(C1)N=C=CC=C2.
What is the InChIKey of 9-tert-butyl-2,9-diazabicyclo[5.3.0]deca-1(7),2,3,5-tetraene?
The InChIKey is GXFQPWDMKDRDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2/c1-12(2,3)14-8-10-6-4-5-7-13-11(10)9-14/h4-6H,8-9H2,1-3H3.
What are the key properties of 9-tert-butyl-2,9-diazabicyclo[5.3.0]deca-1(7),2,3,5-tetraene?
9-tert-butyl-2,9-diazabicyclo[5.3.0]deca-1(7),2,3,5-tetraene has a molecular weight of 188.27 g/mol, XLogP of 2.15, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-tert-butyl-2,9-diazabicyclo[5.3.0]deca-1(7),2,3,5-tetraene is sourced from PubChem (CID 137384737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).