5-tert-butyl-2,4-diethyl-2H-pyrrole

C12H21N — CID 123607834

IUPAC5-tert-butyl-2,4-diethyl-2H-pyrrole
SMILESCCC1=CC(CC)N=C1C(C)(C)C
InChIInChI=1S/C12H21N/c1-6-9-8-10(7-2)13-11(9)12(3,4)5/h8,10H,6-7H2,1-5H3
InChIKeyYYTKHPTUXRVIAC-UHFFFAOYSA-N
MW179.31 g/mol
LogP3.60
Rot. Bonds2

About 5-tert-butyl-2,4-diethyl-2H-pyrrole

5-tert-butyl-2,4-diethyl-2H-pyrrole (PubChem CID 123607834) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is 5-tert-butyl-2,4-diethyl-2H-pyrrole.

Molecular Properties

Compound Name5-tert-butyl-2,4-diethyl-2H-pyrrole
PubChem CID123607834
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name5-tert-butyl-2,4-diethyl-2H-pyrrole
SMILESCCC1=CC(CC)N=C1C(C)(C)C
InChIInChI=1S/C12H21N/c1-6-9-8-10(7-2)13-11(9)12(3,4)5/h8,10H,6-7H2,1-5H3
InChIKeyYYTKHPTUXRVIAC-UHFFFAOYSA-N
XLogP3.60
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2,4-diethyl-2H-pyrrole?
The IUPAC name of 5-tert-butyl-2,4-diethyl-2H-pyrrole (CID 123607834) is 5-tert-butyl-2,4-diethyl-2H-pyrrole.
What is the SMILES notation for 5-tert-butyl-2,4-diethyl-2H-pyrrole?
The canonical SMILES for 5-tert-butyl-2,4-diethyl-2H-pyrrole is CCC1=CC(CC)N=C1C(C)(C)C.
What is the InChIKey of 5-tert-butyl-2,4-diethyl-2H-pyrrole?
The InChIKey is YYTKHPTUXRVIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N/c1-6-9-8-10(7-2)13-11(9)12(3,4)5/h8,10H,6-7H2,1-5H3.
What are the key properties of 5-tert-butyl-2,4-diethyl-2H-pyrrole?
5-tert-butyl-2,4-diethyl-2H-pyrrole has a molecular weight of 179.31 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2,4-diethyl-2H-pyrrole is sourced from PubChem (CID 123607834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).