4-fluoro-3-(2-methyl-5-oxopyrrolidin-1-yl)benzaldehyde

C12H12FNO2 — CID 86621143

IUPAC4-fluoro-3-(2-methyl-5-oxopyrrolidin-1-yl)benzaldehyde
SMILESCC1CCC(=O)N1c1cc(C=O)ccc1F
InChIInChI=1S/C12H12FNO2/c1-8-2-5-12(16)14(8)11-6-9(7-15)3-4-10(11)13/h3-4,6-8H,2,5H2,1H3
InChIKeyKKZOTSJENGYILU-UHFFFAOYSA-N
MW221.23 g/mol
LogP2.15
Rot. Bonds2

About 4-fluoro-3-(2-methyl-5-oxopyrrolidin-1-yl)benzaldehyde

4-fluoro-3-(2-methyl-5-oxopyrrolidin-1-yl)benzaldehyde (PubChem CID 86621143) has the molecular formula C12H12FNO2 and a molecular weight of 221.23 g/mol. Its IUPAC name is 4-fluoro-3-(2-methyl-5-oxopyrrolidin-1-yl)benzaldehyde.

Molecular Properties

Compound Name4-fluoro-3-(2-methyl-5-oxopyrrolidin-1-yl)benzaldehyde
PubChem CID86621143
Molecular FormulaC12H12FNO2
Molecular Weight221.23 g/mol
Exact Mass221.09
IUPAC Name4-fluoro-3-(2-methyl-5-oxopyrrolidin-1-yl)benzaldehyde
SMILESCC1CCC(=O)N1c1cc(C=O)ccc1F
InChIInChI=1S/C12H12FNO2/c1-8-2-5-12(16)14(8)11-6-9(7-15)3-4-10(11)13/h3-4,6-8H,2,5H2,1H3
InChIKeyKKZOTSJENGYILU-UHFFFAOYSA-N
XLogP2.15
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 52.15
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-fluoro-3-(2-methyl-5-oxopyrrolidin-1-yl)benzaldehyde?
The IUPAC name of 4-fluoro-3-(2-methyl-5-oxopyrrolidin-1-yl)benzaldehyde (CID 86621143) is 4-fluoro-3-(2-methyl-5-oxopyrrolidin-1-yl)benzaldehyde.
What is the SMILES notation for 4-fluoro-3-(2-methyl-5-oxopyrrolidin-1-yl)benzaldehyde?
The canonical SMILES for 4-fluoro-3-(2-methyl-5-oxopyrrolidin-1-yl)benzaldehyde is CC1CCC(=O)N1c1cc(C=O)ccc1F.
What is the InChIKey of 4-fluoro-3-(2-methyl-5-oxopyrrolidin-1-yl)benzaldehyde?
The InChIKey is KKZOTSJENGYILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO2/c1-8-2-5-12(16)14(8)11-6-9(7-15)3-4-10(11)13/h3-4,6-8H,2,5H2,1H3.
What are the key properties of 4-fluoro-3-(2-methyl-5-oxopyrrolidin-1-yl)benzaldehyde?
4-fluoro-3-(2-methyl-5-oxopyrrolidin-1-yl)benzaldehyde has a molecular weight of 221.23 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(2-methyl-5-oxopyrrolidin-1-yl)benzaldehyde is sourced from PubChem (CID 86621143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).