3-iodo-1-(2-methylbutyl)pyrrole

C9H14IN — CID 118503998

IUPAC3-iodo-1-(2-methylbutyl)pyrrole
SMILESCCC(C)Cn1ccc(I)c1
InChIInChI=1S/C9H14IN/c1-3-8(2)6-11-5-4-9(10)7-11/h4-5,7-8H,3,6H2,1-2H3
InChIKeyTUEWHOOAFJCHIZ-UHFFFAOYSA-N
MW263.12 g/mol
LogP3.14
Rot. Bonds3

About 3-iodo-1-(2-methylbutyl)pyrrole

3-iodo-1-(2-methylbutyl)pyrrole (PubChem CID 118503998) has the molecular formula C9H14IN and a molecular weight of 263.12 g/mol. Its IUPAC name is 3-iodo-1-(2-methylbutyl)pyrrole.

Molecular Properties

Compound Name3-iodo-1-(2-methylbutyl)pyrrole
PubChem CID118503998
Molecular FormulaC9H14IN
Molecular Weight263.12 g/mol
Exact Mass263.02
IUPAC Name3-iodo-1-(2-methylbutyl)pyrrole
SMILESCCC(C)Cn1ccc(I)c1
InChIInChI=1S/C9H14IN/c1-3-8(2)6-11-5-4-9(10)7-11/h4-5,7-8H,3,6H2,1-2H3
InChIKeyTUEWHOOAFJCHIZ-UHFFFAOYSA-N
XLogP3.14
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.12
LogP ≤ 53.14
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 3-iodo-1-(2-methylbutyl)pyrrole?
The IUPAC name of 3-iodo-1-(2-methylbutyl)pyrrole (CID 118503998) is 3-iodo-1-(2-methylbutyl)pyrrole.
What is the SMILES notation for 3-iodo-1-(2-methylbutyl)pyrrole?
The canonical SMILES for 3-iodo-1-(2-methylbutyl)pyrrole is CCC(C)Cn1ccc(I)c1.
What is the InChIKey of 3-iodo-1-(2-methylbutyl)pyrrole?
The InChIKey is TUEWHOOAFJCHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14IN/c1-3-8(2)6-11-5-4-9(10)7-11/h4-5,7-8H,3,6H2,1-2H3.
What are the key properties of 3-iodo-1-(2-methylbutyl)pyrrole?
3-iodo-1-(2-methylbutyl)pyrrole has a molecular weight of 263.12 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-1-(2-methylbutyl)pyrrole is sourced from PubChem (CID 118503998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).