3-tert-butyl-6-methyl-1-azacyclohepta-2,4,5,7-tetraene

C11H15N — CID 123257059

IUPAC3-tert-butyl-6-methyl-1-azacyclohepta-2,4,5,7-tetraene
SMILESCC1=C=CC(C(C)(C)C)=CN=C1
InChIInChI=1S/C11H15N/c1-9-5-6-10(8-12-7-9)11(2,3)4/h6-8H,1-4H3
InChIKeyMESKFYCIICFKHQ-UHFFFAOYSA-N
MW161.25 g/mol
LogP3.10
Rot. Bonds

About 3-tert-butyl-6-methyl-1-azacyclohepta-2,4,5,7-tetraene

3-tert-butyl-6-methyl-1-azacyclohepta-2,4,5,7-tetraene (PubChem CID 123257059) has the molecular formula C11H15N and a molecular weight of 161.25 g/mol. Its IUPAC name is 3-tert-butyl-6-methyl-1-azacyclohepta-2,4,5,7-tetraene.

Molecular Properties

Compound Name3-tert-butyl-6-methyl-1-azacyclohepta-2,4,5,7-tetraene
PubChem CID123257059
Molecular FormulaC11H15N
Molecular Weight161.25 g/mol
Exact Mass161.12
IUPAC Name3-tert-butyl-6-methyl-1-azacyclohepta-2,4,5,7-tetraene
SMILESCC1=C=CC(C(C)(C)C)=CN=C1
InChIInChI=1S/C11H15N/c1-9-5-6-10(8-12-7-9)11(2,3)4/h6-8H,1-4H3
InChIKeyMESKFYCIICFKHQ-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

Analyze 3-tert-butyl-6-methyl-1-azacyclohepta-2,4,5,7-tetraene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-methyl-1-azacyclohepta-2,4,5,7-tetraene?
The IUPAC name of 3-tert-butyl-6-methyl-1-azacyclohepta-2,4,5,7-tetraene (CID 123257059) is 3-tert-butyl-6-methyl-1-azacyclohepta-2,4,5,7-tetraene.
What is the SMILES notation for 3-tert-butyl-6-methyl-1-azacyclohepta-2,4,5,7-tetraene?
The canonical SMILES for 3-tert-butyl-6-methyl-1-azacyclohepta-2,4,5,7-tetraene is CC1=C=CC(C(C)(C)C)=CN=C1.
What is the InChIKey of 3-tert-butyl-6-methyl-1-azacyclohepta-2,4,5,7-tetraene?
The InChIKey is MESKFYCIICFKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N/c1-9-5-6-10(8-12-7-9)11(2,3)4/h6-8H,1-4H3.
What are the key properties of 3-tert-butyl-6-methyl-1-azacyclohepta-2,4,5,7-tetraene?
3-tert-butyl-6-methyl-1-azacyclohepta-2,4,5,7-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 3-tert-butyl-6-methyl-1-azacyclohepta-2,4,5,7-tetraene is sourced from PubChem (CID 123257059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).