2-benzyl-5-(4-bromophenyl)-1H-pyrrole

C17H14BrN — CID 70680075

IUPAC2-benzyl-5-(4-bromophenyl)-1H-pyrrole
SMILESBrc1ccc(-c2ccc(Cc3ccccc3)[nH]2)cc1
InChIInChI=1S/C17H14BrN/c18-15-8-6-14(7-9-15)17-11-10-16(19-17)12-13-4-2-1-3-5-13/h1-11,19H,12H2
InChIKeyTUEAFMNZOQBNSE-UHFFFAOYSA-N
MW312.21 g/mol
LogP5.03
Rot. Bonds3

About 2-benzyl-5-(4-bromophenyl)-1H-pyrrole

2-benzyl-5-(4-bromophenyl)-1H-pyrrole (PubChem CID 70680075) has the molecular formula C17H14BrN and a molecular weight of 312.21 g/mol. Its IUPAC name is 2-benzyl-5-(4-bromophenyl)-1H-pyrrole.

Molecular Properties

Compound Name2-benzyl-5-(4-bromophenyl)-1H-pyrrole
PubChem CID70680075
Molecular FormulaC17H14BrN
Molecular Weight312.21 g/mol
Exact Mass311.03
IUPAC Name2-benzyl-5-(4-bromophenyl)-1H-pyrrole
SMILESBrc1ccc(-c2ccc(Cc3ccccc3)[nH]2)cc1
InChIInChI=1S/C17H14BrN/c18-15-8-6-14(7-9-15)17-11-10-16(19-17)12-13-4-2-1-3-5-13/h1-11,19H,12H2
InChIKeyTUEAFMNZOQBNSE-UHFFFAOYSA-N
XLogP5.03
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.21
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-(4-bromophenyl)-1H-pyrrole?
The IUPAC name of 2-benzyl-5-(4-bromophenyl)-1H-pyrrole (CID 70680075) is 2-benzyl-5-(4-bromophenyl)-1H-pyrrole.
What is the SMILES notation for 2-benzyl-5-(4-bromophenyl)-1H-pyrrole?
The canonical SMILES for 2-benzyl-5-(4-bromophenyl)-1H-pyrrole is Brc1ccc(-c2ccc(Cc3ccccc3)[nH]2)cc1.
What is the InChIKey of 2-benzyl-5-(4-bromophenyl)-1H-pyrrole?
The InChIKey is TUEAFMNZOQBNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN/c18-15-8-6-14(7-9-15)17-11-10-16(19-17)12-13-4-2-1-3-5-13/h1-11,19H,12H2.
What are the key properties of 2-benzyl-5-(4-bromophenyl)-1H-pyrrole?
2-benzyl-5-(4-bromophenyl)-1H-pyrrole has a molecular weight of 312.21 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-(4-bromophenyl)-1H-pyrrole is sourced from PubChem (CID 70680075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).