5-tert-butyl-3-methyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene

C13H20N2 — CID 121387052

IUPAC5-tert-butyl-3-methyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene
SMILESCn1nc(C(C)(C)C)c2c1C1CCC2C1
InChIInChI=1S/C13H20N2/c1-13(2,3)12-10-8-5-6-9(7-8)11(10)15(4)14-12/h8-9H,5-7H2,1-4H3
InChIKeyADGTXAPQZVVCSJ-UHFFFAOYSA-N
MW204.32 g/mol
LogP3.08
Rot. Bonds

About 5-tert-butyl-3-methyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene

5-tert-butyl-3-methyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene (PubChem CID 121387052) has the molecular formula C13H20N2 and a molecular weight of 204.32 g/mol. Its IUPAC name is 5-tert-butyl-3-methyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene.

Molecular Properties

Compound Name5-tert-butyl-3-methyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene
PubChem CID121387052
Molecular FormulaC13H20N2
Molecular Weight204.32 g/mol
Exact Mass204.16
IUPAC Name5-tert-butyl-3-methyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene
SMILESCn1nc(C(C)(C)C)c2c1C1CCC2C1
InChIInChI=1S/C13H20N2/c1-13(2,3)12-10-8-5-6-9(7-8)11(10)15(4)14-12/h8-9H,5-7H2,1-4H3
InChIKeyADGTXAPQZVVCSJ-UHFFFAOYSA-N
XLogP3.08
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.32
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-methyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene?
The IUPAC name of 5-tert-butyl-3-methyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene (CID 121387052) is 5-tert-butyl-3-methyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene.
What is the SMILES notation for 5-tert-butyl-3-methyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene?
The canonical SMILES for 5-tert-butyl-3-methyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene is Cn1nc(C(C)(C)C)c2c1C1CCC2C1.
What is the InChIKey of 5-tert-butyl-3-methyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene?
The InChIKey is ADGTXAPQZVVCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2/c1-13(2,3)12-10-8-5-6-9(7-8)11(10)15(4)14-12/h8-9H,5-7H2,1-4H3.
What are the key properties of 5-tert-butyl-3-methyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene?
5-tert-butyl-3-methyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene has a molecular weight of 204.32 g/mol, XLogP of 3.08, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-methyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene is sourced from PubChem (CID 121387052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).