11-tert-butyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene

C13H21N3 — CID 136839396

IUPAC11-tert-butyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene
SMILESCC(C)(C)c1cc2n(n1)C1CCCC1CN2
InChIInChI=1S/C13H21N3/c1-13(2,3)11-7-12-14-8-9-5-4-6-10(9)16(12)15-11/h7,9-10,14H,4-6,8H2,1-3H3
InChIKeyXWUKGXLAPGSYIP-UHFFFAOYSA-N
MW219.33 g/mol
LogP2.95
Rot. Bonds

About 11-tert-butyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene

11-tert-butyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene (PubChem CID 136839396) has the molecular formula C13H21N3 and a molecular weight of 219.33 g/mol. Its IUPAC name is 11-tert-butyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene.

Molecular Properties

Compound Name11-tert-butyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene
PubChem CID136839396
Molecular FormulaC13H21N3
Molecular Weight219.33 g/mol
Exact Mass219.17
IUPAC Name11-tert-butyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene
SMILESCC(C)(C)c1cc2n(n1)C1CCCC1CN2
InChIInChI=1S/C13H21N3/c1-13(2,3)11-7-12-14-8-9-5-4-6-10(9)16(12)15-11/h7,9-10,14H,4-6,8H2,1-3H3
InChIKeyXWUKGXLAPGSYIP-UHFFFAOYSA-N
XLogP2.95
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
The IUPAC name of 11-tert-butyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene (CID 136839396) is 11-tert-butyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene.
What is the SMILES notation for 11-tert-butyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
The canonical SMILES for 11-tert-butyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene is CC(C)(C)c1cc2n(n1)C1CCCC1CN2.
What is the InChIKey of 11-tert-butyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
The InChIKey is XWUKGXLAPGSYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3/c1-13(2,3)11-7-12-14-8-9-5-4-6-10(9)16(12)15-11/h7,9-10,14H,4-6,8H2,1-3H3.
What are the key properties of 11-tert-butyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
11-tert-butyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene has a molecular weight of 219.33 g/mol, XLogP of 2.95, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-tert-butyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene is sourced from PubChem (CID 136839396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).