2-(chloromethyl)-3H-pyrrole

C5H6ClN — CID 124707025

IUPAC2-(chloromethyl)-3H-pyrrole
SMILESClCC1=NC=CC1
InChIInChI=1S/C5H6ClN/c6-4-5-2-1-3-7-5/h1,3H,2,4H2
InChIKeyXQBPHXFWDZUBPH-UHFFFAOYSA-N
MW115.56 g/mol
LogP1.58
Rot. Bonds1

About 2-(chloromethyl)-3H-pyrrole

2-(chloromethyl)-3H-pyrrole (PubChem CID 124707025) has the molecular formula C5H6ClN and a molecular weight of 115.56 g/mol. Its IUPAC name is 2-(chloromethyl)-3H-pyrrole.

Molecular Properties

Compound Name2-(chloromethyl)-3H-pyrrole
PubChem CID124707025
Molecular FormulaC5H6ClN
Molecular Weight115.56 g/mol
Exact Mass115.02
IUPAC Name2-(chloromethyl)-3H-pyrrole
SMILESClCC1=NC=CC1
InChIInChI=1S/C5H6ClN/c6-4-5-2-1-3-7-5/h1,3H,2,4H2
InChIKeyXQBPHXFWDZUBPH-UHFFFAOYSA-N
XLogP1.58
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.56
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-3H-pyrrole?
The IUPAC name of 2-(chloromethyl)-3H-pyrrole (CID 124707025) is 2-(chloromethyl)-3H-pyrrole.
What is the SMILES notation for 2-(chloromethyl)-3H-pyrrole?
The canonical SMILES for 2-(chloromethyl)-3H-pyrrole is ClCC1=NC=CC1.
What is the InChIKey of 2-(chloromethyl)-3H-pyrrole?
The InChIKey is XQBPHXFWDZUBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6ClN/c6-4-5-2-1-3-7-5/h1,3H,2,4H2.
What are the key properties of 2-(chloromethyl)-3H-pyrrole?
2-(chloromethyl)-3H-pyrrole has a molecular weight of 115.56 g/mol, XLogP of 1.58, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-3H-pyrrole is sourced from PubChem (CID 124707025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).