4,5-ditert-butyl-2-methyl-3H-pyrrole

C13H23N — CID 59636879

IUPAC4,5-ditert-butyl-2-methyl-3H-pyrrole
SMILESCC1=NC(C(C)(C)C)=C(C(C)(C)C)C1
InChIInChI=1S/C13H23N/c1-9-8-10(12(2,3)4)11(14-9)13(5,6)7/h8H2,1-7H3
InChIKeyOUHDFOKTMMYMMC-UHFFFAOYSA-N
MW193.33 g/mol
LogP4.20
Rot. Bonds

About 4,5-ditert-butyl-2-methyl-3H-pyrrole

4,5-ditert-butyl-2-methyl-3H-pyrrole (PubChem CID 59636879) has the molecular formula C13H23N and a molecular weight of 193.33 g/mol. Its IUPAC name is 4,5-ditert-butyl-2-methyl-3H-pyrrole.

Molecular Properties

Compound Name4,5-ditert-butyl-2-methyl-3H-pyrrole
PubChem CID59636879
Molecular FormulaC13H23N
Molecular Weight193.33 g/mol
Exact Mass193.18
IUPAC Name4,5-ditert-butyl-2-methyl-3H-pyrrole
SMILESCC1=NC(C(C)(C)C)=C(C(C)(C)C)C1
InChIInChI=1S/C13H23N/c1-9-8-10(12(2,3)4)11(14-9)13(5,6)7/h8H2,1-7H3
InChIKeyOUHDFOKTMMYMMC-UHFFFAOYSA-N
XLogP4.20
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.33
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Tri-tert-butylazete
CID 13661469
2,3,3,4,5-Pentamethylpyrrole
CID 301930
2H-Pyrrole, 3,4-dihydro-4,4,5-trimethyl-2-(1-methylethylidene)-
CID 5325603
4-ethyl-2,5-dimethyl-3H-pyrrole
CID 20765952
1,2,3,3,4,5-Hexamethylpyrrol-1-ium
CID 21043311
2-tert-butyl-4,5-dimethyl-3H-pyrrole
CID 21050596
4-ethyl-2,3,5-trimethyl-3H-pyrrole
CID 21054911
2,5-ditert-butyl-3H-pyrrole
CID 57571665
2,3,3,4,4,5,6-Heptamethylpyridine
CID 58108493
2-methyl-4,5-di(propan-2-yl)-3H-pyrrole
CID 58201783
2-(2,4-Dimethylpentan-2-yl)-5-methyl-3,4-dihydropyrrol-4-ide;ruthenium(1+)
CID 58746480
4,5-dimethyl-2-propan-2-yl-3H-pyrrole
CID 58746494

Frequently Asked Questions

What is the IUPAC name of 4,5-ditert-butyl-2-methyl-3H-pyrrole?
The IUPAC name of 4,5-ditert-butyl-2-methyl-3H-pyrrole (CID 59636879) is 4,5-ditert-butyl-2-methyl-3H-pyrrole.
What is the SMILES notation for 4,5-ditert-butyl-2-methyl-3H-pyrrole?
The canonical SMILES for 4,5-ditert-butyl-2-methyl-3H-pyrrole is CC1=NC(C(C)(C)C)=C(C(C)(C)C)C1.
What is the InChIKey of 4,5-ditert-butyl-2-methyl-3H-pyrrole?
The InChIKey is OUHDFOKTMMYMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N/c1-9-8-10(12(2,3)4)11(14-9)13(5,6)7/h8H2,1-7H3.
What are the key properties of 4,5-ditert-butyl-2-methyl-3H-pyrrole?
4,5-ditert-butyl-2-methyl-3H-pyrrole has a molecular weight of 193.33 g/mol, XLogP of 4.20, 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-2-methyl-3H-pyrrole is sourced from PubChem (CID 59636879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).