1-(2-chloroethyl)pyrrole

C6H8ClN — CID 12674170

IUPAC1-(2-chloroethyl)pyrrole
SMILESClCCn1cccc1
InChIInChI=1S/C6H8ClN/c7-3-6-8-4-1-2-5-8/h1-2,4-5H,3,6H2
InChIKeyCZYATLREQUGMIQ-UHFFFAOYSA-N
MW129.59 g/mol
LogP1.73
Rot. Bonds2

About 1-(2-chloroethyl)pyrrole

1-(2-chloroethyl)pyrrole (PubChem CID 12674170) has the molecular formula C6H8ClN and a molecular weight of 129.59 g/mol. Its IUPAC name is 1-(2-chloroethyl)pyrrole.

Molecular Properties

Compound Name1-(2-chloroethyl)pyrrole
PubChem CID12674170
Molecular FormulaC6H8ClN
Molecular Weight129.59 g/mol
Exact Mass129.03
IUPAC Name1-(2-chloroethyl)pyrrole
SMILESClCCn1cccc1
InChIInChI=1S/C6H8ClN/c7-3-6-8-4-1-2-5-8/h1-2,4-5H,3,6H2
InChIKeyCZYATLREQUGMIQ-UHFFFAOYSA-N
XLogP1.73
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.59
LogP ≤ 51.73
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 1-(2-chloroethyl)pyrrole?
The IUPAC name of 1-(2-chloroethyl)pyrrole (CID 12674170) is 1-(2-chloroethyl)pyrrole.
What is the SMILES notation for 1-(2-chloroethyl)pyrrole?
The canonical SMILES for 1-(2-chloroethyl)pyrrole is ClCCn1cccc1.
What is the InChIKey of 1-(2-chloroethyl)pyrrole?
The InChIKey is CZYATLREQUGMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClN/c7-3-6-8-4-1-2-5-8/h1-2,4-5H,3,6H2.
What are the key properties of 1-(2-chloroethyl)pyrrole?
1-(2-chloroethyl)pyrrole has a molecular weight of 129.59 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)pyrrole is sourced from PubChem (CID 12674170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).