9-tert-butyl-2,9-diazabicyclo[5.3.0]deca-1(7),2,3,5-tetraen-8-one

C12H14N2O — CID 167227225

IUPAC9-tert-butyl-2,9-diazabicyclo[5.3.0]deca-1(7),2,3,5-tetraen-8-one
SMILESCC(C)(C)N1CC2=C(C=CC=C=N2)C1=O
InChIInChI=1S/C12H14N2O/c1-12(2,3)14-8-10-9(11(14)15)6-4-5-7-13-10/h4-6H,8H2,1-3H3
InChIKeySBSIFXNMNHMXKI-UHFFFAOYSA-N
MW202.26 g/mol
LogP1.68
Rot. Bonds

About 9-tert-butyl-2,9-diazabicyclo[5.3.0]deca-1(7),2,3,5-tetraen-8-one

9-tert-butyl-2,9-diazabicyclo[5.3.0]deca-1(7),2,3,5-tetraen-8-one (PubChem CID 167227225) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 9-tert-butyl-2,9-diazabicyclo[5.3.0]deca-1(7),2,3,5-tetraen-8-one.

Molecular Properties

Compound Name9-tert-butyl-2,9-diazabicyclo[5.3.0]deca-1(7),2,3,5-tetraen-8-one
PubChem CID167227225
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name9-tert-butyl-2,9-diazabicyclo[5.3.0]deca-1(7),2,3,5-tetraen-8-one
SMILESCC(C)(C)N1CC2=C(C=CC=C=N2)C1=O
InChIInChI=1S/C12H14N2O/c1-12(2,3)14-8-10-9(11(14)15)6-4-5-7-13-10/h4-6H,8H2,1-3H3
InChIKeySBSIFXNMNHMXKI-UHFFFAOYSA-N
XLogP1.68
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 51.68
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-tetraen-8-one?
The IUPAC name of 9-tert-butyl-2,9-diazabicyclo[5.3.0]deca-1(7),2,3,5-tetraen-8-one (CID 167227225) is 9-tert-butyl-2,9-diazabicyclo[5.3.0]deca-1(7),2,3,5-tetraen-8-one.
What is the SMILES notation for 9-tert-butyl-2,9-diazabicyclo[5.3.0]deca-1(7),2,3,5-tetraen-8-one?
The canonical SMILES for 9-tert-butyl-2,9-diazabicyclo[5.3.0]deca-1(7),2,3,5-tetraen-8-one is CC(C)(C)N1CC2=C(C=CC=C=N2)C1=O.
What is the InChIKey of 9-tert-butyl-2,9-diazabicyclo[5.3.0]deca-1(7),2,3,5-tetraen-8-one?
The InChIKey is SBSIFXNMNHMXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O/c1-12(2,3)14-8-10-9(11(14)15)6-4-5-7-13-10/h4-6H,8H2,1-3H3.
What are the key properties of 9-tert-butyl-2,9-diazabicyclo[5.3.0]deca-1(7),2,3,5-tetraen-8-one?
9-tert-butyl-2,9-diazabicyclo[5.3.0]deca-1(7),2,3,5-tetraen-8-one has a molecular weight of 202.26 g/mol, XLogP of 1.68, 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-tetraen-8-one is sourced from PubChem (CID 167227225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).