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

C13H23N — CID 167549494

IUPAC3,4-ditert-butyl-5-methyl-2H-pyrrole
SMILESCC1=NCC(C(C)(C)C)=C1C(C)(C)C
InChIInChI=1S/C13H23N/c1-9-11(13(5,6)7)10(8-14-9)12(2,3)4/h8H2,1-7H3
InChIKeyLJXCPBNTAWUEPL-UHFFFAOYSA-N
MW193.33 g/mol
LogP3.85
Rot. Bonds

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

3,4-ditert-butyl-5-methyl-2H-pyrrole (PubChem CID 167549494) has the molecular formula C13H23N and a molecular weight of 193.33 g/mol. Its IUPAC name is 3,4-ditert-butyl-5-methyl-2H-pyrrole.

Molecular Properties

Compound Name3,4-ditert-butyl-5-methyl-2H-pyrrole
PubChem CID167549494
Molecular FormulaC13H23N
Molecular Weight193.33 g/mol
Exact Mass193.18
IUPAC Name3,4-ditert-butyl-5-methyl-2H-pyrrole
SMILESCC1=NCC(C(C)(C)C)=C1C(C)(C)C
InChIInChI=1S/C13H23N/c1-9-11(13(5,6)7)10(8-14-9)12(2,3)4/h8H2,1-7H3
InChIKeyLJXCPBNTAWUEPL-UHFFFAOYSA-N
XLogP3.85
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 ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 147086642
4-tert-butyl-5-methyl-3-(trifluoromethyl)-2H-pyrrole
CID 148731221
4-tert-butyl-3-(difluoromethyl)-5-methyl-2H-pyrrole
CID 149211162
3,5-ditert-butyl-2H-pyrrole
CID 58139020
4-tert-butyl-3,5-dimethyl-2H-pyrrole
CID 58186510
4-tert-butyl-5-methyl-2H-pyrrole
CID 58263540
4-tert-butyl-5-ethenyl-2H-pyrrole
CID 58263748
3,5-dimethyl-4-propan-2-yl-2H-pyrrole
CID 59693681
4,5-ditert-butyl-2H-pyrrole
CID 59746509
2,3-ditert-butyl-5-methyl-2H-pyrrole
CID 59865772
4-(2,2-dimethylpropyl)-3,5-dimethyl-2H-pyrrole
CID 68011809
2-tert-butyl-3-ethyl-5-methyl-2H-pyrrole
CID 89220671

Frequently Asked Questions

What is the IUPAC name of 3,4-ditert-butyl-5-methyl-2H-pyrrole?
The IUPAC name of 3,4-ditert-butyl-5-methyl-2H-pyrrole (CID 167549494) is 3,4-ditert-butyl-5-methyl-2H-pyrrole.
What is the SMILES notation for 3,4-ditert-butyl-5-methyl-2H-pyrrole?
The canonical SMILES for 3,4-ditert-butyl-5-methyl-2H-pyrrole is CC1=NCC(C(C)(C)C)=C1C(C)(C)C.
What is the InChIKey of 3,4-ditert-butyl-5-methyl-2H-pyrrole?
The InChIKey is LJXCPBNTAWUEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N/c1-9-11(13(5,6)7)10(8-14-9)12(2,3)4/h8H2,1-7H3.
What are the key properties of 3,4-ditert-butyl-5-methyl-2H-pyrrole?
3,4-ditert-butyl-5-methyl-2H-pyrrole has a molecular weight of 193.33 g/mol, XLogP of 3.85, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-ditert-butyl-5-methyl-2H-pyrrole is sourced from PubChem (CID 167549494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).