4-[2-(4-chlorophenyl)acetyl]piperazine-1-carbaldehyde

C13H15ClN2O2 — CID 1071663

IUPAC4-[2-(4-chlorophenyl)acetyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C13H15ClN2O2/c14-12-3-1-11(2-4-12)9-13(18)16-7-5-15(10-17)6-8-16/h1-4,10H,5-9H2
InChIKeyZXSXRHFYWVWUFV-UHFFFAOYSA-N
MW266.73 g/mol
LogP1.18
Rot. Bonds3

About 4-[2-(4-chlorophenyl)acetyl]piperazine-1-carbaldehyde

4-[2-(4-chlorophenyl)acetyl]piperazine-1-carbaldehyde (PubChem CID 1071663) has the molecular formula C13H15ClN2O2 and a molecular weight of 266.73 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)acetyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[2-(4-chlorophenyl)acetyl]piperazine-1-carbaldehyde
PubChem CID1071663
Molecular FormulaC13H15ClN2O2
Molecular Weight266.73 g/mol
Exact Mass266.08
IUPAC Name4-[2-(4-chlorophenyl)acetyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C13H15ClN2O2/c14-12-3-1-11(2-4-12)9-13(18)16-7-5-15(10-17)6-8-16/h1-4,10H,5-9H2
InChIKeyZXSXRHFYWVWUFV-UHFFFAOYSA-N
XLogP1.18
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.73
LogP ≤ 51.18
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 4-[2-(4-chlorophenyl)acetyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[2-(4-chlorophenyl)acetyl]piperazine-1-carbaldehyde (CID 1071663) is 4-[2-(4-chlorophenyl)acetyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[2-(4-chlorophenyl)acetyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[2-(4-chlorophenyl)acetyl]piperazine-1-carbaldehyde is O=CN1CCN(C(=O)Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-[2-(4-chlorophenyl)acetyl]piperazine-1-carbaldehyde?
The InChIKey is ZXSXRHFYWVWUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2/c14-12-3-1-11(2-4-12)9-13(18)16-7-5-15(10-17)6-8-16/h1-4,10H,5-9H2.
What are the key properties of 4-[2-(4-chlorophenyl)acetyl]piperazine-1-carbaldehyde?
4-[2-(4-chlorophenyl)acetyl]piperazine-1-carbaldehyde has a molecular weight of 266.73 g/mol, XLogP of 1.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chlorophenyl)acetyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 1071663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).