4-[(5-hydroxy-4-oxopyran-2-yl)methyl]piperazine-1-carbaldehyde

C11H14N2O4 — CID 91670320

IUPAC4-[(5-hydroxy-4-oxopyran-2-yl)methyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(Cc2cc(=O)c(O)co2)CC1
InChIInChI=1S/C11H14N2O4/c14-8-13-3-1-12(2-4-13)6-9-5-10(15)11(16)7-17-9/h5,7-8,16H,1-4,6H2
InChIKeyMJXRLZXBKKWHTN-UHFFFAOYSA-N
MW238.24 g/mol
LogP-0.38
Rot. Bonds3

About 4-[(5-hydroxy-4-oxopyran-2-yl)methyl]piperazine-1-carbaldehyde

4-[(5-hydroxy-4-oxopyran-2-yl)methyl]piperazine-1-carbaldehyde (PubChem CID 91670320) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is 4-[(5-hydroxy-4-oxopyran-2-yl)methyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[(5-hydroxy-4-oxopyran-2-yl)methyl]piperazine-1-carbaldehyde
PubChem CID91670320
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name4-[(5-hydroxy-4-oxopyran-2-yl)methyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(Cc2cc(=O)c(O)co2)CC1
InChIInChI=1S/C11H14N2O4/c14-8-13-3-1-12(2-4-13)6-9-5-10(15)11(16)7-17-9/h5,7-8,16H,1-4,6H2
InChIKeyMJXRLZXBKKWHTN-UHFFFAOYSA-N
XLogP-0.38
TPSA73.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(5-hydroxy-4-oxopyran-2-yl)methyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[(5-hydroxy-4-oxopyran-2-yl)methyl]piperazine-1-carbaldehyde (CID 91670320) is 4-[(5-hydroxy-4-oxopyran-2-yl)methyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[(5-hydroxy-4-oxopyran-2-yl)methyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[(5-hydroxy-4-oxopyran-2-yl)methyl]piperazine-1-carbaldehyde is O=CN1CCN(Cc2cc(=O)c(O)co2)CC1.
What is the InChIKey of 4-[(5-hydroxy-4-oxopyran-2-yl)methyl]piperazine-1-carbaldehyde?
The InChIKey is MJXRLZXBKKWHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4/c14-8-13-3-1-12(2-4-13)6-9-5-10(15)11(16)7-17-9/h5,7-8,16H,1-4,6H2.
What are the key properties of 4-[(5-hydroxy-4-oxopyran-2-yl)methyl]piperazine-1-carbaldehyde?
4-[(5-hydroxy-4-oxopyran-2-yl)methyl]piperazine-1-carbaldehyde has a molecular weight of 238.24 g/mol, XLogP of -0.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-hydroxy-4-oxopyran-2-yl)methyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 91670320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).