4,5-ditert-butyl-2H-pyrrole

C12H21N — CID 59746509

IUPAC4,5-ditert-butyl-2H-pyrrole
SMILESCC(C)(C)C1=CCN=C1C(C)(C)C
InChIInChI=1S/C12H21N/c1-11(2,3)9-7-8-13-10(9)12(4,5)6/h7H,8H2,1-6H3
InChIKeyZCHZWYFBRIVBPO-UHFFFAOYSA-N
MW179.31 g/mol
LogP3.46
Rot. Bonds

About 4,5-ditert-butyl-2H-pyrrole

4,5-ditert-butyl-2H-pyrrole (PubChem CID 59746509) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is 4,5-ditert-butyl-2H-pyrrole.

Molecular Properties

Compound Name4,5-ditert-butyl-2H-pyrrole
PubChem CID59746509
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name4,5-ditert-butyl-2H-pyrrole
SMILESCC(C)(C)C1=CCN=C1C(C)(C)C
InChIInChI=1S/C12H21N/c1-11(2,3)9-7-8-13-10(9)12(4,5)6/h7H,8H2,1-6H3
InChIKeyZCHZWYFBRIVBPO-UHFFFAOYSA-N
XLogP3.46
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4,5-ditert-butyl-2H-pyrrole 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 4,5-ditert-butyl-2H-pyrrole?
The IUPAC name of 4,5-ditert-butyl-2H-pyrrole (CID 59746509) is 4,5-ditert-butyl-2H-pyrrole.
What is the SMILES notation for 4,5-ditert-butyl-2H-pyrrole?
The canonical SMILES for 4,5-ditert-butyl-2H-pyrrole is CC(C)(C)C1=CCN=C1C(C)(C)C.
What is the InChIKey of 4,5-ditert-butyl-2H-pyrrole?
The InChIKey is ZCHZWYFBRIVBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N/c1-11(2,3)9-7-8-13-10(9)12(4,5)6/h7H,8H2,1-6H3.
What are the key properties of 4,5-ditert-butyl-2H-pyrrole?
4,5-ditert-butyl-2H-pyrrole has a molecular weight of 179.31 g/mol, XLogP of 3.46, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-ditert-butyl-2H-pyrrole is sourced from PubChem (CID 59746509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).