3-(4-bromophenyl)-5-ethyl-1H-pyrrole-2-carbaldehyde

C13H12BrNO — CID 84714772

IUPAC3-(4-bromophenyl)-5-ethyl-1H-pyrrole-2-carbaldehyde
SMILESCCc1cc(-c2ccc(Br)cc2)c(C=O)[nH]1
InChIInChI=1S/C13H12BrNO/c1-2-11-7-12(13(8-16)15-11)9-3-5-10(14)6-4-9/h3-8,15H,2H2,1H3
InChIKeyKNFGRCGACYFXMG-UHFFFAOYSA-N
MW278.15 g/mol
LogP3.82
Rot. Bonds3

About 3-(4-bromophenyl)-5-ethyl-1H-pyrrole-2-carbaldehyde

3-(4-bromophenyl)-5-ethyl-1H-pyrrole-2-carbaldehyde (PubChem CID 84714772) has the molecular formula C13H12BrNO and a molecular weight of 278.15 g/mol. Its IUPAC name is 3-(4-bromophenyl)-5-ethyl-1H-pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name3-(4-bromophenyl)-5-ethyl-1H-pyrrole-2-carbaldehyde
PubChem CID84714772
Molecular FormulaC13H12BrNO
Molecular Weight278.15 g/mol
Exact Mass277.01
IUPAC Name3-(4-bromophenyl)-5-ethyl-1H-pyrrole-2-carbaldehyde
SMILESCCc1cc(-c2ccc(Br)cc2)c(C=O)[nH]1
InChIInChI=1S/C13H12BrNO/c1-2-11-7-12(13(8-16)15-11)9-3-5-10(14)6-4-9/h3-8,15H,2H2,1H3
InChIKeyKNFGRCGACYFXMG-UHFFFAOYSA-N
XLogP3.82
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.15
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-5-ethyl-1H-pyrrole-2-carbaldehyde?
The IUPAC name of 3-(4-bromophenyl)-5-ethyl-1H-pyrrole-2-carbaldehyde (CID 84714772) is 3-(4-bromophenyl)-5-ethyl-1H-pyrrole-2-carbaldehyde.
What is the SMILES notation for 3-(4-bromophenyl)-5-ethyl-1H-pyrrole-2-carbaldehyde?
The canonical SMILES for 3-(4-bromophenyl)-5-ethyl-1H-pyrrole-2-carbaldehyde is CCc1cc(-c2ccc(Br)cc2)c(C=O)[nH]1.
What is the InChIKey of 3-(4-bromophenyl)-5-ethyl-1H-pyrrole-2-carbaldehyde?
The InChIKey is KNFGRCGACYFXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO/c1-2-11-7-12(13(8-16)15-11)9-3-5-10(14)6-4-9/h3-8,15H,2H2,1H3.
What are the key properties of 3-(4-bromophenyl)-5-ethyl-1H-pyrrole-2-carbaldehyde?
3-(4-bromophenyl)-5-ethyl-1H-pyrrole-2-carbaldehyde has a molecular weight of 278.15 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-5-ethyl-1H-pyrrole-2-carbaldehyde is sourced from PubChem (CID 84714772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).