4-(chloromethyl)-5-methyl-2H-pyrrole

C6H8ClN — CID 165049161

IUPAC4-(chloromethyl)-5-methyl-2H-pyrrole
SMILESCC1=NCC=C1CCl
InChIInChI=1S/C6H8ClN/c1-5-6(4-7)2-3-8-5/h2H,3-4H2,1H3
InChIKeyPJUVQLFNAVEGEG-UHFFFAOYSA-N
MW129.59 g/mol
LogP1.63
Rot. Bonds1

About 4-(chloromethyl)-5-methyl-2H-pyrrole

4-(chloromethyl)-5-methyl-2H-pyrrole (PubChem CID 165049161) has the molecular formula C6H8ClN and a molecular weight of 129.59 g/mol. Its IUPAC name is 4-(chloromethyl)-5-methyl-2H-pyrrole.

Molecular Properties

Compound Name4-(chloromethyl)-5-methyl-2H-pyrrole
PubChem CID165049161
Molecular FormulaC6H8ClN
Molecular Weight129.59 g/mol
Exact Mass129.03
IUPAC Name4-(chloromethyl)-5-methyl-2H-pyrrole
SMILESCC1=NCC=C1CCl
InChIInChI=1S/C6H8ClN/c1-5-6(4-7)2-3-8-5/h2H,3-4H2,1H3
InChIKeyPJUVQLFNAVEGEG-UHFFFAOYSA-N
XLogP1.63
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.59
LogP ≤ 51.63
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

6-(Chloromethyl)-3,5-dimethyl-2,3-dihydropyridine
CID 145515209
2-chloro-3,5-dimethyl-2H-pyrrole
CID 174943855
4-chloro-5-propan-2-yl-2H-pyrrole
CID 159292527
5-tert-butyl-3-(chloromethyl)-2H-pyrrole
CID 160602732

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-5-methyl-2H-pyrrole?
The IUPAC name of 4-(chloromethyl)-5-methyl-2H-pyrrole (CID 165049161) is 4-(chloromethyl)-5-methyl-2H-pyrrole.
What is the SMILES notation for 4-(chloromethyl)-5-methyl-2H-pyrrole?
The canonical SMILES for 4-(chloromethyl)-5-methyl-2H-pyrrole is CC1=NCC=C1CCl.
What is the InChIKey of 4-(chloromethyl)-5-methyl-2H-pyrrole?
The InChIKey is PJUVQLFNAVEGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClN/c1-5-6(4-7)2-3-8-5/h2H,3-4H2,1H3.
What are the key properties of 4-(chloromethyl)-5-methyl-2H-pyrrole?
4-(chloromethyl)-5-methyl-2H-pyrrole has a molecular weight of 129.59 g/mol, XLogP of 1.63, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-5-methyl-2H-pyrrole is sourced from PubChem (CID 165049161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).