1-(4-bromophenyl)-2-methyl-5-phenylpyrrole-3-carbaldehyde

C18H14BrNO — CID 4772525

IUPAC1-(4-bromophenyl)-2-methyl-5-phenylpyrrole-3-carbaldehyde
SMILESCc1c(C=O)cc(-c2ccccc2)n1-c1ccc(Br)cc1
InChIInChI=1S/C18H14BrNO/c1-13-15(12-21)11-18(14-5-3-2-4-6-14)20(13)17-9-7-16(19)8-10-17/h2-12H,1H3
InChIKeyMMHXPHXORBLAPW-UHFFFAOYSA-N
MW340.22 g/mol
LogP5.03
Rot. Bonds3

About 1-(4-bromophenyl)-2-methyl-5-phenylpyrrole-3-carbaldehyde

1-(4-bromophenyl)-2-methyl-5-phenylpyrrole-3-carbaldehyde (PubChem CID 4772525) has the molecular formula C18H14BrNO and a molecular weight of 340.22 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-methyl-5-phenylpyrrole-3-carbaldehyde.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-methyl-5-phenylpyrrole-3-carbaldehyde
PubChem CID4772525
Molecular FormulaC18H14BrNO
Molecular Weight340.22 g/mol
Exact Mass339.03
IUPAC Name1-(4-bromophenyl)-2-methyl-5-phenylpyrrole-3-carbaldehyde
SMILESCc1c(C=O)cc(-c2ccccc2)n1-c1ccc(Br)cc1
InChIInChI=1S/C18H14BrNO/c1-13-15(12-21)11-18(14-5-3-2-4-6-14)20(13)17-9-7-16(19)8-10-17/h2-12H,1H3
InChIKeyMMHXPHXORBLAPW-UHFFFAOYSA-N
XLogP5.03
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.22
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-methyl-5-phenylpyrrole-3-carbaldehyde?
The IUPAC name of 1-(4-bromophenyl)-2-methyl-5-phenylpyrrole-3-carbaldehyde (CID 4772525) is 1-(4-bromophenyl)-2-methyl-5-phenylpyrrole-3-carbaldehyde.
What is the SMILES notation for 1-(4-bromophenyl)-2-methyl-5-phenylpyrrole-3-carbaldehyde?
The canonical SMILES for 1-(4-bromophenyl)-2-methyl-5-phenylpyrrole-3-carbaldehyde is Cc1c(C=O)cc(-c2ccccc2)n1-c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-methyl-5-phenylpyrrole-3-carbaldehyde?
The InChIKey is MMHXPHXORBLAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrNO/c1-13-15(12-21)11-18(14-5-3-2-4-6-14)20(13)17-9-7-16(19)8-10-17/h2-12H,1H3.
What are the key properties of 1-(4-bromophenyl)-2-methyl-5-phenylpyrrole-3-carbaldehyde?
1-(4-bromophenyl)-2-methyl-5-phenylpyrrole-3-carbaldehyde has a molecular weight of 340.22 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-methyl-5-phenylpyrrole-3-carbaldehyde is sourced from PubChem (CID 4772525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).