2-bromo-5-tert-butyl-1-methylpyrrole;ethane

C11H20BrN — CID 153398146

IUPAC2-bromo-5-tert-butyl-1-methylpyrrole;ethane
SMILESCC.Cn1c(Br)ccc1C(C)(C)C
InChIInChI=1S/C9H14BrN.C2H6/c1-9(2,3)7-5-6-8(10)11(7)4;1-2/h5-6H,1-4H3;1-2H3
InChIKeyODFFVIGWATYIPE-UHFFFAOYSA-N
MW246.19 g/mol
LogP4.11
Rot. Bonds

About 2-bromo-5-tert-butyl-1-methylpyrrole;ethane

2-bromo-5-tert-butyl-1-methylpyrrole;ethane (PubChem CID 153398146) has the molecular formula C11H20BrN and a molecular weight of 246.19 g/mol. Its IUPAC name is 2-bromo-5-tert-butyl-1-methylpyrrole;ethane.

Molecular Properties

Compound Name2-bromo-5-tert-butyl-1-methylpyrrole;ethane
PubChem CID153398146
Molecular FormulaC11H20BrN
Molecular Weight246.19 g/mol
Exact Mass245.08
IUPAC Name2-bromo-5-tert-butyl-1-methylpyrrole;ethane
SMILESCC.Cn1c(Br)ccc1C(C)(C)C
InChIInChI=1S/C9H14BrN.C2H6/c1-9(2,3)7-5-6-8(10)11(7)4;1-2/h5-6H,1-4H3;1-2H3
InChIKeyODFFVIGWATYIPE-UHFFFAOYSA-N
XLogP4.11
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.19
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-tert-butyl-1-methylpyrrole;ethane?
The IUPAC name of 2-bromo-5-tert-butyl-1-methylpyrrole;ethane (CID 153398146) is 2-bromo-5-tert-butyl-1-methylpyrrole;ethane.
What is the SMILES notation for 2-bromo-5-tert-butyl-1-methylpyrrole;ethane?
The canonical SMILES for 2-bromo-5-tert-butyl-1-methylpyrrole;ethane is CC.Cn1c(Br)ccc1C(C)(C)C.
What is the InChIKey of 2-bromo-5-tert-butyl-1-methylpyrrole;ethane?
The InChIKey is ODFFVIGWATYIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrN.C2H6/c1-9(2,3)7-5-6-8(10)11(7)4;1-2/h5-6H,1-4H3;1-2H3.
What are the key properties of 2-bromo-5-tert-butyl-1-methylpyrrole;ethane?
2-bromo-5-tert-butyl-1-methylpyrrole;ethane has a molecular weight of 246.19 g/mol, XLogP of 4.11, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-tert-butyl-1-methylpyrrole;ethane is sourced from PubChem (CID 153398146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).