5-bromo-3-methyl-3H-pyrrole

C5H6BrN — CID 175010241

IUPAC5-bromo-3-methyl-3H-pyrrole
SMILESCC1C=NC(Br)=C1
InChIInChI=1S/C5H6BrN/c1-4-2-5(6)7-3-4/h2-4H,1H3
InChIKeyBUECPRXINMBYPX-UHFFFAOYSA-N
MW160.01 g/mol
LogP1.94
Rot. Bonds

About 5-bromo-3-methyl-3H-pyrrole

5-bromo-3-methyl-3H-pyrrole (PubChem CID 175010241) has the molecular formula C5H6BrN and a molecular weight of 160.01 g/mol. Its IUPAC name is 5-bromo-3-methyl-3H-pyrrole.

Molecular Properties

Compound Name5-bromo-3-methyl-3H-pyrrole
PubChem CID175010241
Molecular FormulaC5H6BrN
Molecular Weight160.01 g/mol
Exact Mass158.97
IUPAC Name5-bromo-3-methyl-3H-pyrrole
SMILESCC1C=NC(Br)=C1
InChIInChI=1S/C5H6BrN/c1-4-2-5(6)7-3-4/h2-4H,1H3
InChIKeyBUECPRXINMBYPX-UHFFFAOYSA-N
XLogP1.94
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.01
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyl-3H-pyrrole?
The IUPAC name of 5-bromo-3-methyl-3H-pyrrole (CID 175010241) is 5-bromo-3-methyl-3H-pyrrole.
What is the SMILES notation for 5-bromo-3-methyl-3H-pyrrole?
The canonical SMILES for 5-bromo-3-methyl-3H-pyrrole is CC1C=NC(Br)=C1.
What is the InChIKey of 5-bromo-3-methyl-3H-pyrrole?
The InChIKey is BUECPRXINMBYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6BrN/c1-4-2-5(6)7-3-4/h2-4H,1H3.
What are the key properties of 5-bromo-3-methyl-3H-pyrrole?
5-bromo-3-methyl-3H-pyrrole has a molecular weight of 160.01 g/mol, XLogP of 1.94, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methyl-3H-pyrrole is sourced from PubChem (CID 175010241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).