2,4-ditert-butyl-3H-pyrrole

C12H21N — CID 59825006

IUPAC2,4-ditert-butyl-3H-pyrrole
SMILESCC(C)(C)C1=CN=C(C(C)(C)C)C1
InChIInChI=1S/C12H21N/c1-11(2,3)9-7-10(13-8-9)12(4,5)6/h8H,7H2,1-6H3
InChIKeyHGDZNDVAEFLUPV-UHFFFAOYSA-N
MW179.31 g/mol
LogP3.81
Rot. Bonds

About 2,4-ditert-butyl-3H-pyrrole

2,4-ditert-butyl-3H-pyrrole (PubChem CID 59825006) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is 2,4-ditert-butyl-3H-pyrrole.

Molecular Properties

Compound Name2,4-ditert-butyl-3H-pyrrole
PubChem CID59825006
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name2,4-ditert-butyl-3H-pyrrole
SMILESCC(C)(C)C1=CN=C(C(C)(C)C)C1
InChIInChI=1S/C12H21N/c1-11(2,3)9-7-10(13-8-9)12(4,5)6/h8H,7H2,1-6H3
InChIKeyHGDZNDVAEFLUPV-UHFFFAOYSA-N
XLogP3.81
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 ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-3H-pyrrole?
The IUPAC name of 2,4-ditert-butyl-3H-pyrrole (CID 59825006) is 2,4-ditert-butyl-3H-pyrrole.
What is the SMILES notation for 2,4-ditert-butyl-3H-pyrrole?
The canonical SMILES for 2,4-ditert-butyl-3H-pyrrole is CC(C)(C)C1=CN=C(C(C)(C)C)C1.
What is the InChIKey of 2,4-ditert-butyl-3H-pyrrole?
The InChIKey is HGDZNDVAEFLUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N/c1-11(2,3)9-7-10(13-8-9)12(4,5)6/h8H,7H2,1-6H3.
What are the key properties of 2,4-ditert-butyl-3H-pyrrole?
2,4-ditert-butyl-3H-pyrrole has a molecular weight of 179.31 g/mol, XLogP of 3.81, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-3H-pyrrole is sourced from PubChem (CID 59825006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).