2,4-ditert-butyl-1H-pyrrole

C12H21N — CID 12722273

IUPAC2,4-ditert-butyl-1H-pyrrole
SMILESCC(C)(C)c1c[nH]c(C(C)(C)C)c1
InChIInChI=1S/C12H21N/c1-11(2,3)9-7-10(13-8-9)12(4,5)6/h7-8,13H,1-6H3
InChIKeyFZQMCXQJFYYROR-UHFFFAOYSA-N
MW179.31 g/mol
LogP3.61
Rot. Bonds

About 2,4-ditert-butyl-1H-pyrrole

2,4-ditert-butyl-1H-pyrrole (PubChem CID 12722273) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is 2,4-ditert-butyl-1H-pyrrole.

Molecular Properties

Compound Name2,4-ditert-butyl-1H-pyrrole
PubChem CID12722273
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name2,4-ditert-butyl-1H-pyrrole
SMILESCC(C)(C)c1c[nH]c(C(C)(C)C)c1
InChIInChI=1S/C12H21N/c1-11(2,3)9-7-10(13-8-9)12(4,5)6/h7-8,13H,1-6H3
InChIKeyFZQMCXQJFYYROR-UHFFFAOYSA-N
XLogP3.61
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-1H-pyrrole?
The IUPAC name of 2,4-ditert-butyl-1H-pyrrole (CID 12722273) is 2,4-ditert-butyl-1H-pyrrole.
What is the SMILES notation for 2,4-ditert-butyl-1H-pyrrole?
The canonical SMILES for 2,4-ditert-butyl-1H-pyrrole is CC(C)(C)c1c[nH]c(C(C)(C)C)c1.
What is the InChIKey of 2,4-ditert-butyl-1H-pyrrole?
The InChIKey is FZQMCXQJFYYROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N/c1-11(2,3)9-7-10(13-8-9)12(4,5)6/h7-8,13H,1-6H3.
What are the key properties of 2,4-ditert-butyl-1H-pyrrole?
2,4-ditert-butyl-1H-pyrrole has a molecular weight of 179.31 g/mol, XLogP of 3.61, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-1H-pyrrole is sourced from PubChem (CID 12722273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).