5-tert-butyl-3-(chloromethyl)-2H-pyrrole

C9H14ClN — CID 160602732

IUPAC5-tert-butyl-3-(chloromethyl)-2H-pyrrole
SMILESCC(C)(C)C1=NCC(CCl)=C1
InChIInChI=1S/C9H14ClN/c1-9(2,3)8-4-7(5-10)6-11-8/h4H,5-6H2,1-3H3
InChIKeyMZUAHGGDANTKEL-UHFFFAOYSA-N
MW171.67 g/mol
LogP2.65
Rot. Bonds1

About 5-tert-butyl-3-(chloromethyl)-2H-pyrrole

5-tert-butyl-3-(chloromethyl)-2H-pyrrole (PubChem CID 160602732) has the molecular formula C9H14ClN and a molecular weight of 171.67 g/mol. Its IUPAC name is 5-tert-butyl-3-(chloromethyl)-2H-pyrrole.

Molecular Properties

Compound Name5-tert-butyl-3-(chloromethyl)-2H-pyrrole
PubChem CID160602732
Molecular FormulaC9H14ClN
Molecular Weight171.67 g/mol
Exact Mass171.08
IUPAC Name5-tert-butyl-3-(chloromethyl)-2H-pyrrole
SMILESCC(C)(C)C1=NCC(CCl)=C1
InChIInChI=1S/C9H14ClN/c1-9(2,3)8-4-7(5-10)6-11-8/h4H,5-6H2,1-3H3
InChIKeyMZUAHGGDANTKEL-UHFFFAOYSA-N
XLogP2.65
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.67
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-tert-butyl-3-methyl-2H-pyrrole
CID 58093880
4-(chloromethyl)-5-methyl-2H-pyrrole
CID 165049161
2-chloro-3,5-dimethyl-2H-pyrrole
CID 174943855

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-(chloromethyl)-2H-pyrrole?
The IUPAC name of 5-tert-butyl-3-(chloromethyl)-2H-pyrrole (CID 160602732) is 5-tert-butyl-3-(chloromethyl)-2H-pyrrole.
What is the SMILES notation for 5-tert-butyl-3-(chloromethyl)-2H-pyrrole?
The canonical SMILES for 5-tert-butyl-3-(chloromethyl)-2H-pyrrole is CC(C)(C)C1=NCC(CCl)=C1.
What is the InChIKey of 5-tert-butyl-3-(chloromethyl)-2H-pyrrole?
The InChIKey is MZUAHGGDANTKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN/c1-9(2,3)8-4-7(5-10)6-11-8/h4H,5-6H2,1-3H3.
What are the key properties of 5-tert-butyl-3-(chloromethyl)-2H-pyrrole?
5-tert-butyl-3-(chloromethyl)-2H-pyrrole has a molecular weight of 171.67 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-(chloromethyl)-2H-pyrrole is sourced from PubChem (CID 160602732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).