3-bromo-1-methyl-2,3-dihydropyrrole

C5H8BrN — CID 123346178

IUPAC3-bromo-1-methyl-2,3-dihydropyrrole
SMILESCN1C=CC(Br)C1
InChIInChI=1S/C5H8BrN/c1-7-3-2-5(6)4-7/h2-3,5H,4H2,1H3
InChIKeyLVGTVNMPSDHOTF-UHFFFAOYSA-N
MW162.03 g/mol
LogP1.21
Rot. Bonds

About 3-bromo-1-methyl-2,3-dihydropyrrole

3-bromo-1-methyl-2,3-dihydropyrrole (PubChem CID 123346178) has the molecular formula C5H8BrN and a molecular weight of 162.03 g/mol. Its IUPAC name is 3-bromo-1-methyl-2,3-dihydropyrrole.

Molecular Properties

Compound Name3-bromo-1-methyl-2,3-dihydropyrrole
PubChem CID123346178
Molecular FormulaC5H8BrN
Molecular Weight162.03 g/mol
Exact Mass160.98
IUPAC Name3-bromo-1-methyl-2,3-dihydropyrrole
SMILESCN1C=CC(Br)C1
InChIInChI=1S/C5H8BrN/c1-7-3-2-5(6)4-7/h2-3,5H,4H2,1H3
InChIKeyLVGTVNMPSDHOTF-UHFFFAOYSA-N
XLogP1.21
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.03
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 3-bromo-1-methyl-2,3-dihydropyrrole with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-methyl-2,3-dihydropyrrole?
The IUPAC name of 3-bromo-1-methyl-2,3-dihydropyrrole (CID 123346178) is 3-bromo-1-methyl-2,3-dihydropyrrole.
What is the SMILES notation for 3-bromo-1-methyl-2,3-dihydropyrrole?
The canonical SMILES for 3-bromo-1-methyl-2,3-dihydropyrrole is CN1C=CC(Br)C1.
What is the InChIKey of 3-bromo-1-methyl-2,3-dihydropyrrole?
The InChIKey is LVGTVNMPSDHOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8BrN/c1-7-3-2-5(6)4-7/h2-3,5H,4H2,1H3.
What are the key properties of 3-bromo-1-methyl-2,3-dihydropyrrole?
3-bromo-1-methyl-2,3-dihydropyrrole has a molecular weight of 162.03 g/mol, XLogP of 1.21, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-methyl-2,3-dihydropyrrole is sourced from PubChem (CID 123346178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).