2-chloro-4-pyrrolidin-1-ylbenzaldehyde

C11H12ClNO — CID 7148620

IUPAC2-chloro-4-pyrrolidin-1-ylbenzaldehyde
SMILESO=Cc1ccc(N2CCCC2)cc1Cl
InChIInChI=1S/C11H12ClNO/c12-11-7-10(4-3-9(11)8-14)13-5-1-2-6-13/h3-4,7-8H,1-2,5-6H2
InChIKeyFKJKRWNFRHQBJQ-UHFFFAOYSA-N
MW209.68 g/mol
LogP2.75
Rot. Bonds2

About 2-chloro-4-pyrrolidin-1-ylbenzaldehyde

2-chloro-4-pyrrolidin-1-ylbenzaldehyde (PubChem CID 7148620) has the molecular formula C11H12ClNO and a molecular weight of 209.68 g/mol. Its IUPAC name is 2-chloro-4-pyrrolidin-1-ylbenzaldehyde.

Molecular Properties

Compound Name2-chloro-4-pyrrolidin-1-ylbenzaldehyde
PubChem CID7148620
Molecular FormulaC11H12ClNO
Molecular Weight209.68 g/mol
Exact Mass209.06
IUPAC Name2-chloro-4-pyrrolidin-1-ylbenzaldehyde
SMILESO=Cc1ccc(N2CCCC2)cc1Cl
InChIInChI=1S/C11H12ClNO/c12-11-7-10(4-3-9(11)8-14)13-5-1-2-6-13/h3-4,7-8H,1-2,5-6H2
InChIKeyFKJKRWNFRHQBJQ-UHFFFAOYSA-N
XLogP2.75
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.68
LogP ≤ 52.75
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 2-chloro-4-pyrrolidin-1-ylbenzaldehyde?
The IUPAC name of 2-chloro-4-pyrrolidin-1-ylbenzaldehyde (CID 7148620) is 2-chloro-4-pyrrolidin-1-ylbenzaldehyde.
What is the SMILES notation for 2-chloro-4-pyrrolidin-1-ylbenzaldehyde?
The canonical SMILES for 2-chloro-4-pyrrolidin-1-ylbenzaldehyde is O=Cc1ccc(N2CCCC2)cc1Cl.
What is the InChIKey of 2-chloro-4-pyrrolidin-1-ylbenzaldehyde?
The InChIKey is FKJKRWNFRHQBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO/c12-11-7-10(4-3-9(11)8-14)13-5-1-2-6-13/h3-4,7-8H,1-2,5-6H2.
What are the key properties of 2-chloro-4-pyrrolidin-1-ylbenzaldehyde?
2-chloro-4-pyrrolidin-1-ylbenzaldehyde has a molecular weight of 209.68 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-pyrrolidin-1-ylbenzaldehyde is sourced from PubChem (CID 7148620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).