4-bromo-1,5-diethylpyrrole-2-carbaldehyde

C9H12BrNO — CID 100589073

IUPAC4-bromo-1,5-diethylpyrrole-2-carbaldehyde
SMILESCCc1c(Br)cc(C=O)n1CC
InChIInChI=1S/C9H12BrNO/c1-3-9-8(10)5-7(6-12)11(9)4-2/h5-6H,3-4H2,1-2H3
InChIKeyFGQSXLWTMXMWGI-UHFFFAOYSA-N
MW230.10 g/mol
LogP2.65
Rot. Bonds3

About 4-bromo-1,5-diethylpyrrole-2-carbaldehyde

4-bromo-1,5-diethylpyrrole-2-carbaldehyde (PubChem CID 100589073) has the molecular formula C9H12BrNO and a molecular weight of 230.10 g/mol. Its IUPAC name is 4-bromo-1,5-diethylpyrrole-2-carbaldehyde.

Molecular Properties

Compound Name4-bromo-1,5-diethylpyrrole-2-carbaldehyde
PubChem CID100589073
Molecular FormulaC9H12BrNO
Molecular Weight230.10 g/mol
Exact Mass229.01
IUPAC Name4-bromo-1,5-diethylpyrrole-2-carbaldehyde
SMILESCCc1c(Br)cc(C=O)n1CC
InChIInChI=1S/C9H12BrNO/c1-3-9-8(10)5-7(6-12)11(9)4-2/h5-6H,3-4H2,1-2H3
InChIKeyFGQSXLWTMXMWGI-UHFFFAOYSA-N
XLogP2.65
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.10
LogP ≤ 52.65
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 4-bromo-1,5-diethylpyrrole-2-carbaldehyde?
The IUPAC name of 4-bromo-1,5-diethylpyrrole-2-carbaldehyde (CID 100589073) is 4-bromo-1,5-diethylpyrrole-2-carbaldehyde.
What is the SMILES notation for 4-bromo-1,5-diethylpyrrole-2-carbaldehyde?
The canonical SMILES for 4-bromo-1,5-diethylpyrrole-2-carbaldehyde is CCc1c(Br)cc(C=O)n1CC.
What is the InChIKey of 4-bromo-1,5-diethylpyrrole-2-carbaldehyde?
The InChIKey is FGQSXLWTMXMWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO/c1-3-9-8(10)5-7(6-12)11(9)4-2/h5-6H,3-4H2,1-2H3.
What are the key properties of 4-bromo-1,5-diethylpyrrole-2-carbaldehyde?
4-bromo-1,5-diethylpyrrole-2-carbaldehyde has a molecular weight of 230.10 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1,5-diethylpyrrole-2-carbaldehyde is sourced from PubChem (CID 100589073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).