3-(2-formyl-4-hydroxyphenyl)pyrrolidine-1-carbaldehyde

C12H13NO3 — CID 166683297

IUPAC3-(2-formyl-4-hydroxyphenyl)pyrrolidine-1-carbaldehyde
SMILESO=Cc1cc(O)ccc1C1CCN(C=O)C1
InChIInChI=1S/C12H13NO3/c14-7-10-5-11(16)1-2-12(10)9-3-4-13(6-9)8-15/h1-2,5,7-9,16H,3-4,6H2
InChIKeyZIHDEHLFQTXQQL-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.15
Rot. Bonds3

About 3-(2-formyl-4-hydroxyphenyl)pyrrolidine-1-carbaldehyde

3-(2-formyl-4-hydroxyphenyl)pyrrolidine-1-carbaldehyde (PubChem CID 166683297) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 3-(2-formyl-4-hydroxyphenyl)pyrrolidine-1-carbaldehyde.

Molecular Properties

Compound Name3-(2-formyl-4-hydroxyphenyl)pyrrolidine-1-carbaldehyde
PubChem CID166683297
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name3-(2-formyl-4-hydroxyphenyl)pyrrolidine-1-carbaldehyde
SMILESO=Cc1cc(O)ccc1C1CCN(C=O)C1
InChIInChI=1S/C12H13NO3/c14-7-10-5-11(16)1-2-12(10)9-3-4-13(6-9)8-15/h1-2,5,7-9,16H,3-4,6H2
InChIKeyZIHDEHLFQTXQQL-UHFFFAOYSA-N
XLogP1.15
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2-formyl-4-hydroxyphenyl)pyrrolidine-1-carbaldehyde?
The IUPAC name of 3-(2-formyl-4-hydroxyphenyl)pyrrolidine-1-carbaldehyde (CID 166683297) is 3-(2-formyl-4-hydroxyphenyl)pyrrolidine-1-carbaldehyde.
What is the SMILES notation for 3-(2-formyl-4-hydroxyphenyl)pyrrolidine-1-carbaldehyde?
The canonical SMILES for 3-(2-formyl-4-hydroxyphenyl)pyrrolidine-1-carbaldehyde is O=Cc1cc(O)ccc1C1CCN(C=O)C1.
What is the InChIKey of 3-(2-formyl-4-hydroxyphenyl)pyrrolidine-1-carbaldehyde?
The InChIKey is ZIHDEHLFQTXQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c14-7-10-5-11(16)1-2-12(10)9-3-4-13(6-9)8-15/h1-2,5,7-9,16H,3-4,6H2.
What are the key properties of 3-(2-formyl-4-hydroxyphenyl)pyrrolidine-1-carbaldehyde?
3-(2-formyl-4-hydroxyphenyl)pyrrolidine-1-carbaldehyde has a molecular weight of 219.24 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-formyl-4-hydroxyphenyl)pyrrolidine-1-carbaldehyde is sourced from PubChem (CID 166683297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).