2-(1,3-dioxolan-2-ylmethyl)piperazine-1-carbaldehyde

C9H16N2O3 — CID 91418594

IUPAC2-(1,3-dioxolan-2-ylmethyl)piperazine-1-carbaldehyde
SMILESO=CN1CCNCC1CC1OCCO1
InChIInChI=1S/C9H16N2O3/c12-7-11-2-1-10-6-8(11)5-9-13-3-4-14-9/h7-10H,1-6H2
InChIKeyPKZGZIVAEYFBLU-UHFFFAOYSA-N
MW200.24 g/mol
LogP-0.82
Rot. Bonds3

About 2-(1,3-dioxolan-2-ylmethyl)piperazine-1-carbaldehyde

2-(1,3-dioxolan-2-ylmethyl)piperazine-1-carbaldehyde (PubChem CID 91418594) has the molecular formula C9H16N2O3 and a molecular weight of 200.24 g/mol. Its IUPAC name is 2-(1,3-dioxolan-2-ylmethyl)piperazine-1-carbaldehyde.

Molecular Properties

Compound Name2-(1,3-dioxolan-2-ylmethyl)piperazine-1-carbaldehyde
PubChem CID91418594
Molecular FormulaC9H16N2O3
Molecular Weight200.24 g/mol
Exact Mass200.12
IUPAC Name2-(1,3-dioxolan-2-ylmethyl)piperazine-1-carbaldehyde
SMILESO=CN1CCNCC1CC1OCCO1
InChIInChI=1S/C9H16N2O3/c12-7-11-2-1-10-6-8(11)5-9-13-3-4-14-9/h7-10H,1-6H2
InChIKeyPKZGZIVAEYFBLU-UHFFFAOYSA-N
XLogP-0.82
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 5-0.82
H-Bond Donors ≤ 51
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 2-(1,3-dioxolan-2-ylmethyl)piperazine-1-carbaldehyde?
The IUPAC name of 2-(1,3-dioxolan-2-ylmethyl)piperazine-1-carbaldehyde (CID 91418594) is 2-(1,3-dioxolan-2-ylmethyl)piperazine-1-carbaldehyde.
What is the SMILES notation for 2-(1,3-dioxolan-2-ylmethyl)piperazine-1-carbaldehyde?
The canonical SMILES for 2-(1,3-dioxolan-2-ylmethyl)piperazine-1-carbaldehyde is O=CN1CCNCC1CC1OCCO1.
What is the InChIKey of 2-(1,3-dioxolan-2-ylmethyl)piperazine-1-carbaldehyde?
The InChIKey is PKZGZIVAEYFBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O3/c12-7-11-2-1-10-6-8(11)5-9-13-3-4-14-9/h7-10H,1-6H2.
What are the key properties of 2-(1,3-dioxolan-2-ylmethyl)piperazine-1-carbaldehyde?
2-(1,3-dioxolan-2-ylmethyl)piperazine-1-carbaldehyde has a molecular weight of 200.24 g/mol, XLogP of -0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxolan-2-ylmethyl)piperazine-1-carbaldehyde is sourced from PubChem (CID 91418594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).