2-(5-fluoro-2,5-dihydro-1H-pyrrol-3-yl)acetaldehyde

C6H8FNO — CID 163963136

IUPAC2-(5-fluoro-2,5-dihydro-1H-pyrrol-3-yl)acetaldehyde
SMILESO=CCC1=CC(F)NC1
InChIInChI=1S/C6H8FNO/c7-6-3-5(1-2-9)4-8-6/h2-3,6,8H,1,4H2
InChIKeySJGHRHVKQXMLMQ-UHFFFAOYSA-N
MW129.13 g/mol
LogP0.40
Rot. Bonds2

About 2-(5-fluoro-2,5-dihydro-1H-pyrrol-3-yl)acetaldehyde

2-(5-fluoro-2,5-dihydro-1H-pyrrol-3-yl)acetaldehyde (PubChem CID 163963136) has the molecular formula C6H8FNO and a molecular weight of 129.13 g/mol. Its IUPAC name is 2-(5-fluoro-2,5-dihydro-1H-pyrrol-3-yl)acetaldehyde.

Molecular Properties

Compound Name2-(5-fluoro-2,5-dihydro-1H-pyrrol-3-yl)acetaldehyde
PubChem CID163963136
Molecular FormulaC6H8FNO
Molecular Weight129.13 g/mol
Exact Mass129.06
IUPAC Name2-(5-fluoro-2,5-dihydro-1H-pyrrol-3-yl)acetaldehyde
SMILESO=CCC1=CC(F)NC1
InChIInChI=1S/C6H8FNO/c7-6-3-5(1-2-9)4-8-6/h2-3,6,8H,1,4H2
InChIKeySJGHRHVKQXMLMQ-UHFFFAOYSA-N
XLogP0.40
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.13
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-2,5-dihydro-1H-pyrrol-3-yl)acetaldehyde?
The IUPAC name of 2-(5-fluoro-2,5-dihydro-1H-pyrrol-3-yl)acetaldehyde (CID 163963136) is 2-(5-fluoro-2,5-dihydro-1H-pyrrol-3-yl)acetaldehyde.
What is the SMILES notation for 2-(5-fluoro-2,5-dihydro-1H-pyrrol-3-yl)acetaldehyde?
The canonical SMILES for 2-(5-fluoro-2,5-dihydro-1H-pyrrol-3-yl)acetaldehyde is O=CCC1=CC(F)NC1.
What is the InChIKey of 2-(5-fluoro-2,5-dihydro-1H-pyrrol-3-yl)acetaldehyde?
The InChIKey is SJGHRHVKQXMLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8FNO/c7-6-3-5(1-2-9)4-8-6/h2-3,6,8H,1,4H2.
What are the key properties of 2-(5-fluoro-2,5-dihydro-1H-pyrrol-3-yl)acetaldehyde?
2-(5-fluoro-2,5-dihydro-1H-pyrrol-3-yl)acetaldehyde has a molecular weight of 129.13 g/mol, XLogP of 0.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-2,5-dihydro-1H-pyrrol-3-yl)acetaldehyde is sourced from PubChem (CID 163963136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).