3-bromo-3H-pyrrole

C4H4BrN — CID 142704707

IUPAC3-bromo-3H-pyrrole
SMILESBrC1C=CN=C1
InChIInChI=1S/C4H4BrN/c5-4-1-2-6-3-4/h1-4H
InChIKeyPAQOLBUBXUDWFM-UHFFFAOYSA-N
MW145.99 g/mol
LogP1.35
Rot. Bonds

About 3-bromo-3H-pyrrole

3-bromo-3H-pyrrole (PubChem CID 142704707) has the molecular formula C4H4BrN and a molecular weight of 145.99 g/mol. Its IUPAC name is 3-bromo-3H-pyrrole.

Molecular Properties

Compound Name3-bromo-3H-pyrrole
PubChem CID142704707
Molecular FormulaC4H4BrN
Molecular Weight145.99 g/mol
Exact Mass144.95
IUPAC Name3-bromo-3H-pyrrole
SMILESBrC1C=CN=C1
InChIInChI=1S/C4H4BrN/c5-4-1-2-6-3-4/h1-4H
InChIKeyPAQOLBUBXUDWFM-UHFFFAOYSA-N
XLogP1.35
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.99
LogP ≤ 51.35
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 3-bromo-3H-pyrrole?
The IUPAC name of 3-bromo-3H-pyrrole (CID 142704707) is 3-bromo-3H-pyrrole.
What is the SMILES notation for 3-bromo-3H-pyrrole?
The canonical SMILES for 3-bromo-3H-pyrrole is BrC1C=CN=C1.
What is the InChIKey of 3-bromo-3H-pyrrole?
The InChIKey is PAQOLBUBXUDWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4BrN/c5-4-1-2-6-3-4/h1-4H.
What are the key properties of 3-bromo-3H-pyrrole?
3-bromo-3H-pyrrole has a molecular weight of 145.99 g/mol, XLogP of 1.35, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-3H-pyrrole is sourced from PubChem (CID 142704707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).