5-bromo-3H-pyrrole

C4H4BrN — CID 90348664

IUPAC5-bromo-3H-pyrrole
SMILESBrC1=CCC=N1
InChIInChI=1S/C4H4BrN/c5-4-2-1-3-6-4/h2-3H,1H2
InChIKeyIUYXFJZQHKXCBN-UHFFFAOYSA-N
MW145.99 g/mol
LogP1.70
Rot. Bonds

About 5-bromo-3H-pyrrole

5-bromo-3H-pyrrole (PubChem CID 90348664) has the molecular formula C4H4BrN and a molecular weight of 145.99 g/mol. Its IUPAC name is 5-bromo-3H-pyrrole.

Molecular Properties

Compound Name5-bromo-3H-pyrrole
PubChem CID90348664
Molecular FormulaC4H4BrN
Molecular Weight145.99 g/mol
Exact Mass144.95
IUPAC Name5-bromo-3H-pyrrole
SMILESBrC1=CCC=N1
InChIInChI=1S/C4H4BrN/c5-4-2-1-3-6-4/h2-3H,1H2
InChIKeyIUYXFJZQHKXCBN-UHFFFAOYSA-N
XLogP1.70
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 ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 5-bromo-3H-pyrrole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-fluoro-3H-pyrrole
CID 67893608
6-Bromo-3-fluoro-3,4-dihydropyridine
CID 152854704
Bromozinc(1+);2,4-dihydropyrrol-2-ide
CID 57818405
6-Bromo-3,4-dihydropyridine
CID 68213020
(Z)-N-[(E)-1-bromoprop-1-enyl]propan-1-imine
CID 139319459
3-bromo-3H-pyrrole
CID 142704707
Chlorozinc(1+);2,4-dihydropyrrol-2-ide
CID 148446056
(Z)-N-[(E)-1-bromobut-1-enyl]ethanimine
CID 168186470
N-[(E)-1-bromoprop-1-enyl]propan-1-imine
CID 173813710
N-[(E)-1-bromoprop-1-enyl]butan-1-imine
CID 173911484
5-bromo-3-methyl-3H-pyrrole
CID 175010241
(Z)-N-[(E)-1-bromoprop-1-enyl]butan-1-imine
CID 155580336

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3H-pyrrole?
The IUPAC name of 5-bromo-3H-pyrrole (CID 90348664) is 5-bromo-3H-pyrrole.
What is the SMILES notation for 5-bromo-3H-pyrrole?
The canonical SMILES for 5-bromo-3H-pyrrole is BrC1=CCC=N1.
What is the InChIKey of 5-bromo-3H-pyrrole?
The InChIKey is IUYXFJZQHKXCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4BrN/c5-4-2-1-3-6-4/h2-3H,1H2.
What are the key properties of 5-bromo-3H-pyrrole?
5-bromo-3H-pyrrole has a molecular weight of 145.99 g/mol, XLogP of 1.70, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3H-pyrrole is sourced from PubChem (CID 90348664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).