3,5-ditert-butyl-2H-pyrrole

C12H21N — CID 58139020

IUPAC3,5-ditert-butyl-2H-pyrrole
SMILESCC(C)(C)C1=CC(C(C)(C)C)=NC1
InChIInChI=1S/C12H21N/c1-11(2,3)9-7-10(13-8-9)12(4,5)6/h7H,8H2,1-6H3
InChIKeyKNMJGMKJSQDMTM-UHFFFAOYSA-N
MW179.31 g/mol
LogP3.46
Rot. Bonds

About 3,5-ditert-butyl-2H-pyrrole

3,5-ditert-butyl-2H-pyrrole (PubChem CID 58139020) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is 3,5-ditert-butyl-2H-pyrrole.

Molecular Properties

Compound Name3,5-ditert-butyl-2H-pyrrole
PubChem CID58139020
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name3,5-ditert-butyl-2H-pyrrole
SMILESCC(C)(C)C1=CC(C(C)(C)C)=NC1
InChIInChI=1S/C12H21N/c1-11(2,3)9-7-10(13-8-9)12(4,5)6/h7H,8H2,1-6H3
InChIKeyKNMJGMKJSQDMTM-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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-2H-pyrrole?
The IUPAC name of 3,5-ditert-butyl-2H-pyrrole (CID 58139020) is 3,5-ditert-butyl-2H-pyrrole.
What is the SMILES notation for 3,5-ditert-butyl-2H-pyrrole?
The canonical SMILES for 3,5-ditert-butyl-2H-pyrrole is CC(C)(C)C1=CC(C(C)(C)C)=NC1.
What is the InChIKey of 3,5-ditert-butyl-2H-pyrrole?
The InChIKey is KNMJGMKJSQDMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N/c1-11(2,3)9-7-10(13-8-9)12(4,5)6/h7H,8H2,1-6H3.
What are the key properties of 3,5-ditert-butyl-2H-pyrrole?
3,5-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 3,5-ditert-butyl-2H-pyrrole is sourced from PubChem (CID 58139020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).