4-pyrrolidin-3-ylbenzaldehyde

C11H13NO — CID 84766958

IUPAC4-pyrrolidin-3-ylbenzaldehyde
SMILESO=Cc1ccc(C2CCNC2)cc1
InChIInChI=1S/C11H13NO/c13-8-9-1-3-10(4-2-9)11-5-6-12-7-11/h1-4,8,11-12H,5-7H2
InChIKeyZOZDWQJAZAMYFV-UHFFFAOYSA-N
MW175.23 g/mol
LogP1.58
Rot. Bonds2

About 4-pyrrolidin-3-ylbenzaldehyde

4-pyrrolidin-3-ylbenzaldehyde (PubChem CID 84766958) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is 4-pyrrolidin-3-ylbenzaldehyde.

Molecular Properties

Compound Name4-pyrrolidin-3-ylbenzaldehyde
PubChem CID84766958
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name4-pyrrolidin-3-ylbenzaldehyde
SMILESO=Cc1ccc(C2CCNC2)cc1
InChIInChI=1S/C11H13NO/c13-8-9-1-3-10(4-2-9)11-5-6-12-7-11/h1-4,8,11-12H,5-7H2
InChIKeyZOZDWQJAZAMYFV-UHFFFAOYSA-N
XLogP1.58
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 4-pyrrolidin-3-ylbenzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-pyrrolidin-3-ylbenzaldehyde?
The IUPAC name of 4-pyrrolidin-3-ylbenzaldehyde (CID 84766958) is 4-pyrrolidin-3-ylbenzaldehyde.
What is the SMILES notation for 4-pyrrolidin-3-ylbenzaldehyde?
The canonical SMILES for 4-pyrrolidin-3-ylbenzaldehyde is O=Cc1ccc(C2CCNC2)cc1.
What is the InChIKey of 4-pyrrolidin-3-ylbenzaldehyde?
The InChIKey is ZOZDWQJAZAMYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO/c13-8-9-1-3-10(4-2-9)11-5-6-12-7-11/h1-4,8,11-12H,5-7H2.
What are the key properties of 4-pyrrolidin-3-ylbenzaldehyde?
4-pyrrolidin-3-ylbenzaldehyde has a molecular weight of 175.23 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrrolidin-3-ylbenzaldehyde is sourced from PubChem (CID 84766958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).