3-[4-(2-oxoethyl)piperazin-1-yl]propanal

C9H16N2O2 — CID 171115042

IUPAC3-[4-(2-oxoethyl)piperazin-1-yl]propanal
SMILESO=CCCN1CCN(CC=O)CC1
InChIInChI=1S/C9H16N2O2/c12-8-1-2-10-3-5-11(6-4-10)7-9-13/h8-9H,1-7H2
InChIKeyYVSXYUHWUHLOSK-UHFFFAOYSA-N
MW184.24 g/mol
LogP-0.61
Rot. Bonds5

About 3-[4-(2-oxoethyl)piperazin-1-yl]propanal

3-[4-(2-oxoethyl)piperazin-1-yl]propanal (PubChem CID 171115042) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is 3-[4-(2-oxoethyl)piperazin-1-yl]propanal.

Molecular Properties

Compound Name3-[4-(2-oxoethyl)piperazin-1-yl]propanal
PubChem CID171115042
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Name3-[4-(2-oxoethyl)piperazin-1-yl]propanal
SMILESO=CCCN1CCN(CC=O)CC1
InChIInChI=1S/C9H16N2O2/c12-8-1-2-10-3-5-11(6-4-10)7-9-13/h8-9H,1-7H2
InChIKeyYVSXYUHWUHLOSK-UHFFFAOYSA-N
XLogP-0.61
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 5-0.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-oxoethyl)piperazin-1-yl]propanal?
The IUPAC name of 3-[4-(2-oxoethyl)piperazin-1-yl]propanal (CID 171115042) is 3-[4-(2-oxoethyl)piperazin-1-yl]propanal.
What is the SMILES notation for 3-[4-(2-oxoethyl)piperazin-1-yl]propanal?
The canonical SMILES for 3-[4-(2-oxoethyl)piperazin-1-yl]propanal is O=CCCN1CCN(CC=O)CC1.
What is the InChIKey of 3-[4-(2-oxoethyl)piperazin-1-yl]propanal?
The InChIKey is YVSXYUHWUHLOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2/c12-8-1-2-10-3-5-11(6-4-10)7-9-13/h8-9H,1-7H2.
What are the key properties of 3-[4-(2-oxoethyl)piperazin-1-yl]propanal?
3-[4-(2-oxoethyl)piperazin-1-yl]propanal has a molecular weight of 184.24 g/mol, XLogP of -0.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-oxoethyl)piperazin-1-yl]propanal is sourced from PubChem (CID 171115042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).