2-tert-butyl-3H-pyrrole;5-tert-butyl-3H-pyrrole

C16H26N2 — CID 158012129

IUPAC2-tert-butyl-3H-pyrrole;5-tert-butyl-3H-pyrrole
SMILESCC(C)(C)C1=CCC=N1.CC(C)(C)C1=NC=CC1
InChIInChI=1S/2C8H13N/c2*1-8(2,3)7-5-4-6-9-7/h5-6H,4H2,1-3H3;4,6H,5H2,1-3H3
InChIKeyFFACWDNNHROKPG-UHFFFAOYSA-N
MW246.40 g/mol
LogP4.78
Rot. Bonds

About 2-tert-butyl-3H-pyrrole;5-tert-butyl-3H-pyrrole

2-tert-butyl-3H-pyrrole;5-tert-butyl-3H-pyrrole (PubChem CID 158012129) has the molecular formula C16H26N2 and a molecular weight of 246.40 g/mol. Its IUPAC name is 2-tert-butyl-3H-pyrrole;5-tert-butyl-3H-pyrrole.

Molecular Properties

Compound Name2-tert-butyl-3H-pyrrole;5-tert-butyl-3H-pyrrole
PubChem CID158012129
Molecular FormulaC16H26N2
Molecular Weight246.40 g/mol
Exact Mass246.21
IUPAC Name2-tert-butyl-3H-pyrrole;5-tert-butyl-3H-pyrrole
SMILESCC(C)(C)C1=CCC=N1.CC(C)(C)C1=NC=CC1
InChIInChI=1S/2C8H13N/c2*1-8(2,3)7-5-4-6-9-7/h5-6H,4H2,1-3H3;4,6H,5H2,1-3H3
InChIKeyFFACWDNNHROKPG-UHFFFAOYSA-N
XLogP4.78
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-tert-butyl-3H-pyrrole;ethane
CID 161446018
2-tert-butyl-3H-pyrrole;1H-imidazole;2-methylpropane
CID 159067766
2-tert-butyl-4H-azepine
CID 123785365
5-tert-butyl-3H-pyrrole;5,5-dimethylhexan-2-one;4,4-dimethylpentanoic acid
CID 158973283
6-tert-butyl-2,5-dihydropyridine;methane
CID 157395266
2-(2,2-dimethylpropyl)-3H-pyrrole
CID 58530741
bis(2,2-dimethylpropane);3H-pyrrole
CID 160627240
4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;5-tert-butyl-3H-pyrrole;4-tert-butyl-2H-triazole;5-tert-butyl-3H-1,2,4-triazole;methane
CID 159470342
3,5-dihydroquinoline
CID 174813599
4-bromo-6-tert-butyl-3,4-dihydropyridine
CID 123301541
1-tert-butylcyclopenta-1,3-diene;bis(2-tert-butylcyclopenta-1,3-diene);2-tert-butylfuran;bis(3-tert-butylfuran);2-tert-butyl-1,3-oxazole;3-tert-butyl-1,2-oxazole;4-tert-butyl-1,3-oxazole;5-tert-butyl-1,2-oxazole;5-tert-butyl-1,3-oxazole;2-tert-butyl-3H-pyrrole;5-tert-butyl-2H-pyrrole;5-tert-butyl-3H-pyrrole;2-tert-butylthiophene;3-tert-butylthiophene;1-propan-2-ylpyrazole
CID 161359977
benzene;5-methyl-3H-pyrrole
CID 174932939

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3H-pyrrole;5-tert-butyl-3H-pyrrole?
The IUPAC name of 2-tert-butyl-3H-pyrrole;5-tert-butyl-3H-pyrrole (CID 158012129) is 2-tert-butyl-3H-pyrrole;5-tert-butyl-3H-pyrrole.
What is the SMILES notation for 2-tert-butyl-3H-pyrrole;5-tert-butyl-3H-pyrrole?
The canonical SMILES for 2-tert-butyl-3H-pyrrole;5-tert-butyl-3H-pyrrole is CC(C)(C)C1=CCC=N1.CC(C)(C)C1=NC=CC1.
What is the InChIKey of 2-tert-butyl-3H-pyrrole;5-tert-butyl-3H-pyrrole?
The InChIKey is FFACWDNNHROKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H13N/c2*1-8(2,3)7-5-4-6-9-7/h5-6H,4H2,1-3H3;4,6H,5H2,1-3H3.
What are the key properties of 2-tert-butyl-3H-pyrrole;5-tert-butyl-3H-pyrrole?
2-tert-butyl-3H-pyrrole;5-tert-butyl-3H-pyrrole has a molecular weight of 246.40 g/mol, XLogP of 4.78, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3H-pyrrole;5-tert-butyl-3H-pyrrole is sourced from PubChem (CID 158012129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).