4-(chloromethyl)-2H-pyrrole

C5H6ClN — CID 165015154

IUPAC4-(chloromethyl)-2H-pyrrole
SMILESClCC1=CCN=C1
InChIInChI=1S/C5H6ClN/c6-3-5-1-2-7-4-5/h1,4H,2-3H2
InChIKeyKHLAGKOLPKQXSH-UHFFFAOYSA-N
MW115.56 g/mol
LogP1.24
Rot. Bonds1

About 4-(chloromethyl)-2H-pyrrole

4-(chloromethyl)-2H-pyrrole (PubChem CID 165015154) has the molecular formula C5H6ClN and a molecular weight of 115.56 g/mol. Its IUPAC name is 4-(chloromethyl)-2H-pyrrole.

Molecular Properties

Compound Name4-(chloromethyl)-2H-pyrrole
PubChem CID165015154
Molecular FormulaC5H6ClN
Molecular Weight115.56 g/mol
Exact Mass115.02
IUPAC Name4-(chloromethyl)-2H-pyrrole
SMILESClCC1=CCN=C1
InChIInChI=1S/C5H6ClN/c6-3-5-1-2-7-4-5/h1,4H,2-3H2
InChIKeyKHLAGKOLPKQXSH-UHFFFAOYSA-N
XLogP1.24
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 ≤ 51.24
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

2-(chloromethyl)-N-methylbut-2-en-1-imine
CID 91411667
2-chloro-4-methyl-2H-pyrrole
CID 141517503
5-chloro-4-methyl-2H-pyrrole
CID 173508424
3-(aminochloranuidylmethyl)-2H-pyrrole
CID 158179788

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2H-pyrrole?
The IUPAC name of 4-(chloromethyl)-2H-pyrrole (CID 165015154) is 4-(chloromethyl)-2H-pyrrole.
What is the SMILES notation for 4-(chloromethyl)-2H-pyrrole?
The canonical SMILES for 4-(chloromethyl)-2H-pyrrole is ClCC1=CCN=C1.
What is the InChIKey of 4-(chloromethyl)-2H-pyrrole?
The InChIKey is KHLAGKOLPKQXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6ClN/c6-3-5-1-2-7-4-5/h1,4H,2-3H2.
What are the key properties of 4-(chloromethyl)-2H-pyrrole?
4-(chloromethyl)-2H-pyrrole has a molecular weight of 115.56 g/mol, XLogP of 1.24, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2H-pyrrole is sourced from PubChem (CID 165015154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).