5-(bromomethyl)-2H-pyrrole

C5H6BrN — CID 174955383

IUPAC5-(bromomethyl)-2H-pyrrole
SMILESBrCC1=NCC=C1
InChIInChI=1S/C5H6BrN/c6-4-5-2-1-3-7-5/h1-2H,3-4H2
InChIKeySXTLBPQOGUGPOC-UHFFFAOYSA-N
MW160.01 g/mol
LogP1.39
Rot. Bonds1

About 5-(bromomethyl)-2H-pyrrole

5-(bromomethyl)-2H-pyrrole (PubChem CID 174955383) has the molecular formula C5H6BrN and a molecular weight of 160.01 g/mol. Its IUPAC name is 5-(bromomethyl)-2H-pyrrole.

Molecular Properties

Compound Name5-(bromomethyl)-2H-pyrrole
PubChem CID174955383
Molecular FormulaC5H6BrN
Molecular Weight160.01 g/mol
Exact Mass158.97
IUPAC Name5-(bromomethyl)-2H-pyrrole
SMILESBrCC1=NCC=C1
InChIInChI=1S/C5H6BrN/c6-4-5-2-1-3-7-5/h1-2H,3-4H2
InChIKeySXTLBPQOGUGPOC-UHFFFAOYSA-N
XLogP1.39
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.01
LogP ≤ 51.39
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 5-(bromomethyl)-2H-pyrrole?
The IUPAC name of 5-(bromomethyl)-2H-pyrrole (CID 174955383) is 5-(bromomethyl)-2H-pyrrole.
What is the SMILES notation for 5-(bromomethyl)-2H-pyrrole?
The canonical SMILES for 5-(bromomethyl)-2H-pyrrole is BrCC1=NCC=C1.
What is the InChIKey of 5-(bromomethyl)-2H-pyrrole?
The InChIKey is SXTLBPQOGUGPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6BrN/c6-4-5-2-1-3-7-5/h1-2H,3-4H2.
What are the key properties of 5-(bromomethyl)-2H-pyrrole?
5-(bromomethyl)-2H-pyrrole has a molecular weight of 160.01 g/mol, XLogP of 1.39, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-2H-pyrrole is sourced from PubChem (CID 174955383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).