2,5-ditert-butyl-3,4-dimethyl-1H-pyrrole

C14H25N — CID 14529446

IUPAC2,5-ditert-butyl-3,4-dimethyl-1H-pyrrole
SMILESCc1c(C(C)(C)C)[nH]c(C(C)(C)C)c1C
InChIInChI=1S/C14H25N/c1-9-10(2)12(14(6,7)8)15-11(9)13(3,4)5/h15H,1-8H3
InChIKeyMWBKOEBYFAWMID-UHFFFAOYSA-N
MW207.36 g/mol
LogP4.23
Rot. Bonds

About 2,5-ditert-butyl-3,4-dimethyl-1H-pyrrole

2,5-ditert-butyl-3,4-dimethyl-1H-pyrrole (PubChem CID 14529446) has the molecular formula C14H25N and a molecular weight of 207.36 g/mol. Its IUPAC name is 2,5-ditert-butyl-3,4-dimethyl-1H-pyrrole.

Molecular Properties

Compound Name2,5-ditert-butyl-3,4-dimethyl-1H-pyrrole
PubChem CID14529446
Molecular FormulaC14H25N
Molecular Weight207.36 g/mol
Exact Mass207.20
IUPAC Name2,5-ditert-butyl-3,4-dimethyl-1H-pyrrole
SMILESCc1c(C(C)(C)C)[nH]c(C(C)(C)C)c1C
InChIInChI=1S/C14H25N/c1-9-10(2)12(14(6,7)8)15-11(9)13(3,4)5/h15H,1-8H3
InChIKeyMWBKOEBYFAWMID-UHFFFAOYSA-N
XLogP4.23
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.36
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2,5-ditert-butyl-3,4-dimethyl-1H-pyrrole?
The IUPAC name of 2,5-ditert-butyl-3,4-dimethyl-1H-pyrrole (CID 14529446) is 2,5-ditert-butyl-3,4-dimethyl-1H-pyrrole.
What is the SMILES notation for 2,5-ditert-butyl-3,4-dimethyl-1H-pyrrole?
The canonical SMILES for 2,5-ditert-butyl-3,4-dimethyl-1H-pyrrole is Cc1c(C(C)(C)C)[nH]c(C(C)(C)C)c1C.
What is the InChIKey of 2,5-ditert-butyl-3,4-dimethyl-1H-pyrrole?
The InChIKey is MWBKOEBYFAWMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N/c1-9-10(2)12(14(6,7)8)15-11(9)13(3,4)5/h15H,1-8H3.
What are the key properties of 2,5-ditert-butyl-3,4-dimethyl-1H-pyrrole?
2,5-ditert-butyl-3,4-dimethyl-1H-pyrrole has a molecular weight of 207.36 g/mol, XLogP of 4.23, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-ditert-butyl-3,4-dimethyl-1H-pyrrole is sourced from PubChem (CID 14529446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).