2-(3-chlorophenyl)-2-(1-methylpyrrolidin-3-yl)acetaldehyde

C13H16ClNO — CID 105499902

IUPAC2-(3-chlorophenyl)-2-(1-methylpyrrolidin-3-yl)acetaldehyde
SMILESCN1CCC(C(C=O)c2cccc(Cl)c2)C1
InChIInChI=1S/C13H16ClNO/c1-15-6-5-11(8-15)13(9-16)10-3-2-4-12(14)7-10/h2-4,7,9,11,13H,5-6,8H2,1H3
InChIKeyWBDOVODQBSCOHT-UHFFFAOYSA-N
MW237.73 g/mol
LogP2.57
Rot. Bonds3

About 2-(3-chlorophenyl)-2-(1-methylpyrrolidin-3-yl)acetaldehyde

2-(3-chlorophenyl)-2-(1-methylpyrrolidin-3-yl)acetaldehyde (PubChem CID 105499902) has the molecular formula C13H16ClNO and a molecular weight of 237.73 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-2-(1-methylpyrrolidin-3-yl)acetaldehyde.

Molecular Properties

Compound Name2-(3-chlorophenyl)-2-(1-methylpyrrolidin-3-yl)acetaldehyde
PubChem CID105499902
Molecular FormulaC13H16ClNO
Molecular Weight237.73 g/mol
Exact Mass237.09
IUPAC Name2-(3-chlorophenyl)-2-(1-methylpyrrolidin-3-yl)acetaldehyde
SMILESCN1CCC(C(C=O)c2cccc(Cl)c2)C1
InChIInChI=1S/C13H16ClNO/c1-15-6-5-11(8-15)13(9-16)10-3-2-4-12(14)7-10/h2-4,7,9,11,13H,5-6,8H2,1H3
InChIKeyWBDOVODQBSCOHT-UHFFFAOYSA-N
XLogP2.57
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 52.57
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-(3-chlorophenyl)-2-(1-methylpyrrolidin-3-yl)acetaldehyde?
The IUPAC name of 2-(3-chlorophenyl)-2-(1-methylpyrrolidin-3-yl)acetaldehyde (CID 105499902) is 2-(3-chlorophenyl)-2-(1-methylpyrrolidin-3-yl)acetaldehyde.
What is the SMILES notation for 2-(3-chlorophenyl)-2-(1-methylpyrrolidin-3-yl)acetaldehyde?
The canonical SMILES for 2-(3-chlorophenyl)-2-(1-methylpyrrolidin-3-yl)acetaldehyde is CN1CCC(C(C=O)c2cccc(Cl)c2)C1.
What is the InChIKey of 2-(3-chlorophenyl)-2-(1-methylpyrrolidin-3-yl)acetaldehyde?
The InChIKey is WBDOVODQBSCOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO/c1-15-6-5-11(8-15)13(9-16)10-3-2-4-12(14)7-10/h2-4,7,9,11,13H,5-6,8H2,1H3.
What are the key properties of 2-(3-chlorophenyl)-2-(1-methylpyrrolidin-3-yl)acetaldehyde?
2-(3-chlorophenyl)-2-(1-methylpyrrolidin-3-yl)acetaldehyde has a molecular weight of 237.73 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-2-(1-methylpyrrolidin-3-yl)acetaldehyde is sourced from PubChem (CID 105499902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).