2-chloro-6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)benzaldehyde

C15H19ClN2O — CID 63170073

IUPAC2-chloro-6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)benzaldehyde
SMILESO=Cc1c(Cl)cccc1N1CCC(N2CCCC2)C1
InChIInChI=1S/C15H19ClN2O/c16-14-4-3-5-15(13(14)11-19)18-9-6-12(10-18)17-7-1-2-8-17/h3-5,11-12H,1-2,6-10H2
InChIKeyHPCGTQNIUQCPII-UHFFFAOYSA-N
MW278.78 g/mol
LogP2.83
Rot. Bonds3

About 2-chloro-6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)benzaldehyde

2-chloro-6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)benzaldehyde (PubChem CID 63170073) has the molecular formula C15H19ClN2O and a molecular weight of 278.78 g/mol. Its IUPAC name is 2-chloro-6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)benzaldehyde.

Molecular Properties

Compound Name2-chloro-6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)benzaldehyde
PubChem CID63170073
Molecular FormulaC15H19ClN2O
Molecular Weight278.78 g/mol
Exact Mass278.12
IUPAC Name2-chloro-6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)benzaldehyde
SMILESO=Cc1c(Cl)cccc1N1CCC(N2CCCC2)C1
InChIInChI=1S/C15H19ClN2O/c16-14-4-3-5-15(13(14)11-19)18-9-6-12(10-18)17-7-1-2-8-17/h3-5,11-12H,1-2,6-10H2
InChIKeyHPCGTQNIUQCPII-UHFFFAOYSA-N
XLogP2.83
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.78
LogP ≤ 52.83
H-Bond Donors ≤ 50
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 2-chloro-6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)benzaldehyde?
The IUPAC name of 2-chloro-6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)benzaldehyde (CID 63170073) is 2-chloro-6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)benzaldehyde.
What is the SMILES notation for 2-chloro-6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)benzaldehyde?
The canonical SMILES for 2-chloro-6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)benzaldehyde is O=Cc1c(Cl)cccc1N1CCC(N2CCCC2)C1.
What is the InChIKey of 2-chloro-6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)benzaldehyde?
The InChIKey is HPCGTQNIUQCPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O/c16-14-4-3-5-15(13(14)11-19)18-9-6-12(10-18)17-7-1-2-8-17/h3-5,11-12H,1-2,6-10H2.
What are the key properties of 2-chloro-6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)benzaldehyde?
2-chloro-6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)benzaldehyde has a molecular weight of 278.78 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)benzaldehyde is sourced from PubChem (CID 63170073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).