3-(4-bromophenyl)-1-methylpyrrole-2-carbaldehyde

C12H10BrNO — CID 83488778

IUPAC3-(4-bromophenyl)-1-methylpyrrole-2-carbaldehyde
SMILESCn1ccc(-c2ccc(Br)cc2)c1C=O
InChIInChI=1S/C12H10BrNO/c1-14-7-6-11(12(14)8-15)9-2-4-10(13)5-3-9/h2-8H,1H3
InChIKeySOKVTVHGNAHIOB-UHFFFAOYSA-N
MW264.12 g/mol
LogP3.27
Rot. Bonds2

About 3-(4-bromophenyl)-1-methylpyrrole-2-carbaldehyde

3-(4-bromophenyl)-1-methylpyrrole-2-carbaldehyde (PubChem CID 83488778) has the molecular formula C12H10BrNO and a molecular weight of 264.12 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-methylpyrrole-2-carbaldehyde.

Molecular Properties

Compound Name3-(4-bromophenyl)-1-methylpyrrole-2-carbaldehyde
PubChem CID83488778
Molecular FormulaC12H10BrNO
Molecular Weight264.12 g/mol
Exact Mass262.99
IUPAC Name3-(4-bromophenyl)-1-methylpyrrole-2-carbaldehyde
SMILESCn1ccc(-c2ccc(Br)cc2)c1C=O
InChIInChI=1S/C12H10BrNO/c1-14-7-6-11(12(14)8-15)9-2-4-10(13)5-3-9/h2-8H,1H3
InChIKeySOKVTVHGNAHIOB-UHFFFAOYSA-N
XLogP3.27
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.12
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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)-1-methylpyrrole-2-carbaldehyde?
The IUPAC name of 3-(4-bromophenyl)-1-methylpyrrole-2-carbaldehyde (CID 83488778) is 3-(4-bromophenyl)-1-methylpyrrole-2-carbaldehyde.
What is the SMILES notation for 3-(4-bromophenyl)-1-methylpyrrole-2-carbaldehyde?
The canonical SMILES for 3-(4-bromophenyl)-1-methylpyrrole-2-carbaldehyde is Cn1ccc(-c2ccc(Br)cc2)c1C=O.
What is the InChIKey of 3-(4-bromophenyl)-1-methylpyrrole-2-carbaldehyde?
The InChIKey is SOKVTVHGNAHIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO/c1-14-7-6-11(12(14)8-15)9-2-4-10(13)5-3-9/h2-8H,1H3.
What are the key properties of 3-(4-bromophenyl)-1-methylpyrrole-2-carbaldehyde?
3-(4-bromophenyl)-1-methylpyrrole-2-carbaldehyde has a molecular weight of 264.12 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-1-methylpyrrole-2-carbaldehyde is sourced from PubChem (CID 83488778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).