6-tert-butyl-2-methyl-1-azacyclohepta-1,3,4,6-tetraene

C11H15N — CID 123356681

IUPAC6-tert-butyl-2-methyl-1-azacyclohepta-1,3,4,6-tetraene
SMILESCC1=NC=C(C(C)(C)C)C=C=C1
InChIInChI=1S/C11H15N/c1-9-6-5-7-10(8-12-9)11(2,3)4/h6-8H,1-4H3
InChIKeySWONYSSISAOWCV-UHFFFAOYSA-N
MW161.25 g/mol
LogP3.10
Rot. Bonds

About 6-tert-butyl-2-methyl-1-azacyclohepta-1,3,4,6-tetraene

6-tert-butyl-2-methyl-1-azacyclohepta-1,3,4,6-tetraene (PubChem CID 123356681) has the molecular formula C11H15N and a molecular weight of 161.25 g/mol. Its IUPAC name is 6-tert-butyl-2-methyl-1-azacyclohepta-1,3,4,6-tetraene.

Molecular Properties

Compound Name6-tert-butyl-2-methyl-1-azacyclohepta-1,3,4,6-tetraene
PubChem CID123356681
Molecular FormulaC11H15N
Molecular Weight161.25 g/mol
Exact Mass161.12
IUPAC Name6-tert-butyl-2-methyl-1-azacyclohepta-1,3,4,6-tetraene
SMILESCC1=NC=C(C(C)(C)C)C=C=C1
InChIInChI=1S/C11H15N/c1-9-6-5-7-10(8-12-9)11(2,3)4/h6-8H,1-4H3
InChIKeySWONYSSISAOWCV-UHFFFAOYSA-N
XLogP3.10
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.25
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-methyl-1-azacyclohepta-1,3,4,6-tetraene?
The IUPAC name of 6-tert-butyl-2-methyl-1-azacyclohepta-1,3,4,6-tetraene (CID 123356681) is 6-tert-butyl-2-methyl-1-azacyclohepta-1,3,4,6-tetraene.
What is the SMILES notation for 6-tert-butyl-2-methyl-1-azacyclohepta-1,3,4,6-tetraene?
The canonical SMILES for 6-tert-butyl-2-methyl-1-azacyclohepta-1,3,4,6-tetraene is CC1=NC=C(C(C)(C)C)C=C=C1.
What is the InChIKey of 6-tert-butyl-2-methyl-1-azacyclohepta-1,3,4,6-tetraene?
The InChIKey is SWONYSSISAOWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N/c1-9-6-5-7-10(8-12-9)11(2,3)4/h6-8H,1-4H3.
What are the key properties of 6-tert-butyl-2-methyl-1-azacyclohepta-1,3,4,6-tetraene?
6-tert-butyl-2-methyl-1-azacyclohepta-1,3,4,6-tetraene has a molecular weight of 161.25 g/mol, XLogP of 3.10, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-methyl-1-azacyclohepta-1,3,4,6-tetraene is sourced from PubChem (CID 123356681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).