3-tert-butyl-2-iodo-1H-pyrrole

C8H12IN — CID 146377987

IUPAC3-tert-butyl-2-iodo-1H-pyrrole
SMILESCC(C)(C)c1cc[nH]c1I
InChIInChI=1S/C8H12IN/c1-8(2,3)6-4-5-10-7(6)9/h4-5,10H,1-3H3
InChIKeySANKPSCUXYXRSI-UHFFFAOYSA-N
MW249.09 g/mol
LogP2.92
Rot. Bonds

About 3-tert-butyl-2-iodo-1H-pyrrole

3-tert-butyl-2-iodo-1H-pyrrole (PubChem CID 146377987) has the molecular formula C8H12IN and a molecular weight of 249.09 g/mol. Its IUPAC name is 3-tert-butyl-2-iodo-1H-pyrrole.

Molecular Properties

Compound Name3-tert-butyl-2-iodo-1H-pyrrole
PubChem CID146377987
Molecular FormulaC8H12IN
Molecular Weight249.09 g/mol
Exact Mass249.00
IUPAC Name3-tert-butyl-2-iodo-1H-pyrrole
SMILESCC(C)(C)c1cc[nH]c1I
InChIInChI=1S/C8H12IN/c1-8(2,3)6-4-5-10-7(6)9/h4-5,10H,1-3H3
InChIKeySANKPSCUXYXRSI-UHFFFAOYSA-N
XLogP2.92
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.09
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2-iodo-1H-pyrrole?
The IUPAC name of 3-tert-butyl-2-iodo-1H-pyrrole (CID 146377987) is 3-tert-butyl-2-iodo-1H-pyrrole.
What is the SMILES notation for 3-tert-butyl-2-iodo-1H-pyrrole?
The canonical SMILES for 3-tert-butyl-2-iodo-1H-pyrrole is CC(C)(C)c1cc[nH]c1I.
What is the InChIKey of 3-tert-butyl-2-iodo-1H-pyrrole?
The InChIKey is SANKPSCUXYXRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12IN/c1-8(2,3)6-4-5-10-7(6)9/h4-5,10H,1-3H3.
What are the key properties of 3-tert-butyl-2-iodo-1H-pyrrole?
3-tert-butyl-2-iodo-1H-pyrrole has a molecular weight of 249.09 g/mol, XLogP of 2.92, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-iodo-1H-pyrrole is sourced from PubChem (CID 146377987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).