1-(4-bromophenyl)-2,5-dimethylpyrrole

C12H12BrN — CID 2739609

IUPAC1-(4-bromophenyl)-2,5-dimethylpyrrole
SMILESCc1ccc(C)n1-c1ccc(Br)cc1
InChIInChI=1S/C12H12BrN/c1-9-3-4-10(2)14(9)12-7-5-11(13)6-8-12/h3-8H,1-2H3
InChIKeyOURHFEVMTCZQLA-UHFFFAOYSA-N
MW250.14 g/mol
LogP3.86
Rot. Bonds1

About 1-(4-bromophenyl)-2,5-dimethylpyrrole

1-(4-bromophenyl)-2,5-dimethylpyrrole (PubChem CID 2739609) has the molecular formula C12H12BrN and a molecular weight of 250.14 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2,5-dimethylpyrrole.

Molecular Properties

Compound Name1-(4-bromophenyl)-2,5-dimethylpyrrole
PubChem CID2739609
Molecular FormulaC12H12BrN
Molecular Weight250.14 g/mol
Exact Mass249.02
IUPAC Name1-(4-bromophenyl)-2,5-dimethylpyrrole
SMILESCc1ccc(C)n1-c1ccc(Br)cc1
InChIInChI=1S/C12H12BrN/c1-9-3-4-10(2)14(9)12-7-5-11(13)6-8-12/h3-8H,1-2H3
InChIKeyOURHFEVMTCZQLA-UHFFFAOYSA-N
XLogP3.86
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.14
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2,5-dimethylpyrrole?
The IUPAC name of 1-(4-bromophenyl)-2,5-dimethylpyrrole (CID 2739609) is 1-(4-bromophenyl)-2,5-dimethylpyrrole.
What is the SMILES notation for 1-(4-bromophenyl)-2,5-dimethylpyrrole?
The canonical SMILES for 1-(4-bromophenyl)-2,5-dimethylpyrrole is Cc1ccc(C)n1-c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2,5-dimethylpyrrole?
The InChIKey is OURHFEVMTCZQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN/c1-9-3-4-10(2)14(9)12-7-5-11(13)6-8-12/h3-8H,1-2H3.
What are the key properties of 1-(4-bromophenyl)-2,5-dimethylpyrrole?
1-(4-bromophenyl)-2,5-dimethylpyrrole has a molecular weight of 250.14 g/mol, XLogP of 3.86, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2,5-dimethylpyrrole is sourced from PubChem (CID 2739609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).