2-bromo-1-tert-butyl-5-iodopyrrole

C8H11BrIN — CID 146377796

IUPAC2-bromo-1-tert-butyl-5-iodopyrrole
SMILESCC(C)(C)n1c(Br)ccc1I
InChIInChI=1S/C8H11BrIN/c1-8(2,3)11-6(9)4-5-7(11)10/h4-5H,1-3H3
InChIKeyUPPCUCOVDQIXOF-UHFFFAOYSA-N
MW327.99 g/mol
LogP3.61
Rot. Bonds

About 2-bromo-1-tert-butyl-5-iodopyrrole

2-bromo-1-tert-butyl-5-iodopyrrole (PubChem CID 146377796) has the molecular formula C8H11BrIN and a molecular weight of 327.99 g/mol. Its IUPAC name is 2-bromo-1-tert-butyl-5-iodopyrrole.

Molecular Properties

Compound Name2-bromo-1-tert-butyl-5-iodopyrrole
PubChem CID146377796
Molecular FormulaC8H11BrIN
Molecular Weight327.99 g/mol
Exact Mass326.91
IUPAC Name2-bromo-1-tert-butyl-5-iodopyrrole
SMILESCC(C)(C)n1c(Br)ccc1I
InChIInChI=1S/C8H11BrIN/c1-8(2,3)11-6(9)4-5-7(11)10/h4-5H,1-3H3
InChIKeyUPPCUCOVDQIXOF-UHFFFAOYSA-N
XLogP3.61
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.99
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-tert-butyl-5-iodopyrrole?
The IUPAC name of 2-bromo-1-tert-butyl-5-iodopyrrole (CID 146377796) is 2-bromo-1-tert-butyl-5-iodopyrrole.
What is the SMILES notation for 2-bromo-1-tert-butyl-5-iodopyrrole?
The canonical SMILES for 2-bromo-1-tert-butyl-5-iodopyrrole is CC(C)(C)n1c(Br)ccc1I.
What is the InChIKey of 2-bromo-1-tert-butyl-5-iodopyrrole?
The InChIKey is UPPCUCOVDQIXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrIN/c1-8(2,3)11-6(9)4-5-7(11)10/h4-5H,1-3H3.
What are the key properties of 2-bromo-1-tert-butyl-5-iodopyrrole?
2-bromo-1-tert-butyl-5-iodopyrrole has a molecular weight of 327.99 g/mol, XLogP of 3.61, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-tert-butyl-5-iodopyrrole is sourced from PubChem (CID 146377796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).