3,5-ditert-butyl-2-methyl-1H-pyrrole

C13H23N — CID 163737684

IUPAC3,5-ditert-butyl-2-methyl-1H-pyrrole
SMILESCc1[nH]c(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C13H23N/c1-9-10(12(2,3)4)8-11(14-9)13(5,6)7/h8,14H,1-7H3
InChIKeyCADITBGIZSYNOM-UHFFFAOYSA-N
MW193.33 g/mol
LogP3.92
Rot. Bonds

About 3,5-ditert-butyl-2-methyl-1H-pyrrole

3,5-ditert-butyl-2-methyl-1H-pyrrole (PubChem CID 163737684) has the molecular formula C13H23N and a molecular weight of 193.33 g/mol. Its IUPAC name is 3,5-ditert-butyl-2-methyl-1H-pyrrole.

Molecular Properties

Compound Name3,5-ditert-butyl-2-methyl-1H-pyrrole
PubChem CID163737684
Molecular FormulaC13H23N
Molecular Weight193.33 g/mol
Exact Mass193.18
IUPAC Name3,5-ditert-butyl-2-methyl-1H-pyrrole
SMILESCc1[nH]c(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C13H23N/c1-9-10(12(2,3)4)8-11(14-9)13(5,6)7/h8,14H,1-7H3
InChIKeyCADITBGIZSYNOM-UHFFFAOYSA-N
XLogP3.92
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.33
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Related Compounds

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CID 91206485
2,3-dimethyl-5-(trifluoromethyl)-1H-pyrrole
CID 57182003
1-tert-butyl-3,5-diiodo-2-methylbenzene
CID 146354374
2-tert-butyl-1H-pyrrolo[2,3-d]pyridazine
CID 90328648
1-(2-tert-butyl-5-methyl-1H-pyrrol-3-yl)ethanone
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Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-2-methyl-1H-pyrrole?
The IUPAC name of 3,5-ditert-butyl-2-methyl-1H-pyrrole (CID 163737684) is 3,5-ditert-butyl-2-methyl-1H-pyrrole.
What is the SMILES notation for 3,5-ditert-butyl-2-methyl-1H-pyrrole?
The canonical SMILES for 3,5-ditert-butyl-2-methyl-1H-pyrrole is Cc1[nH]c(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of 3,5-ditert-butyl-2-methyl-1H-pyrrole?
The InChIKey is CADITBGIZSYNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N/c1-9-10(12(2,3)4)8-11(14-9)13(5,6)7/h8,14H,1-7H3.
What are the key properties of 3,5-ditert-butyl-2-methyl-1H-pyrrole?
3,5-ditert-butyl-2-methyl-1H-pyrrole has a molecular weight of 193.33 g/mol, XLogP of 3.92, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-2-methyl-1H-pyrrole is sourced from PubChem (CID 163737684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).