3-tert-butyl-2-iodo-1-methylpyrrole

C9H14IN — CID 146377826

IUPAC3-tert-butyl-2-iodo-1-methylpyrrole
SMILESCn1ccc(C(C)(C)C)c1I
InChIInChI=1S/C9H14IN/c1-9(2,3)7-5-6-11(4)8(7)10/h5-6H,1-4H3
InChIKeyWYZLXHBMDUFMCE-UHFFFAOYSA-N
MW263.12 g/mol
LogP2.93
Rot. Bonds

About 3-tert-butyl-2-iodo-1-methylpyrrole

3-tert-butyl-2-iodo-1-methylpyrrole (PubChem CID 146377826) has the molecular formula C9H14IN and a molecular weight of 263.12 g/mol. Its IUPAC name is 3-tert-butyl-2-iodo-1-methylpyrrole.

Molecular Properties

Compound Name3-tert-butyl-2-iodo-1-methylpyrrole
PubChem CID146377826
Molecular FormulaC9H14IN
Molecular Weight263.12 g/mol
Exact Mass263.02
IUPAC Name3-tert-butyl-2-iodo-1-methylpyrrole
SMILESCn1ccc(C(C)(C)C)c1I
InChIInChI=1S/C9H14IN/c1-9(2,3)7-5-6-11(4)8(7)10/h5-6H,1-4H3
InChIKeyWYZLXHBMDUFMCE-UHFFFAOYSA-N
XLogP2.93
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.12
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-iodo-1-methyl-3-phenylpyrrole
CID 139840250
2-iodo-1-methylpyridin-4-one
CID 143107588
1-tert-butyl-2-iodobenzene
CID 637957
7-tert-butyl-1-methylindole-5-carboxylic acid
CID 83945585
(6-tert-butyl-3-iodo-2-methylphenyl)mercury
CID 59905408
3-tert-butyl-2-iodo-1H-pyrrole
CID 146377987
3,4-ditert-butylfuran
CID 15635411
CID 175472927
CID 175472927
3-tert-butyl-4-methoxy-1-methylpyrrole
CID 146377865
2,4-ditert-butyl-1,3-dimethylpyrrole
CID 163982541
2-tert-butyl-1-iodo-4-methylbenzene
CID 146355198
3,7-ditert-butyl-1-methylindole
CID 59882824

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2-iodo-1-methylpyrrole?
The IUPAC name of 3-tert-butyl-2-iodo-1-methylpyrrole (CID 146377826) is 3-tert-butyl-2-iodo-1-methylpyrrole.
What is the SMILES notation for 3-tert-butyl-2-iodo-1-methylpyrrole?
The canonical SMILES for 3-tert-butyl-2-iodo-1-methylpyrrole is Cn1ccc(C(C)(C)C)c1I.
What is the InChIKey of 3-tert-butyl-2-iodo-1-methylpyrrole?
The InChIKey is WYZLXHBMDUFMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14IN/c1-9(2,3)7-5-6-11(4)8(7)10/h5-6H,1-4H3.
What are the key properties of 3-tert-butyl-2-iodo-1-methylpyrrole?
3-tert-butyl-2-iodo-1-methylpyrrole has a molecular weight of 263.12 g/mol, XLogP of 2.93, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-iodo-1-methylpyrrole is sourced from PubChem (CID 146377826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).