4-(1,3-benzodioxole-5-carbonyl)piperazine-1-carbaldehyde

C13H14N2O4 — CID 892390

IUPAC4-(1,3-benzodioxole-5-carbonyl)piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C13H14N2O4/c16-8-14-3-5-15(6-4-14)13(17)10-1-2-11-12(7-10)19-9-18-11/h1-2,7-8H,3-6,9H2
InChIKeyYNTKSTNDULJBSL-UHFFFAOYSA-N
MW262.27 g/mol
LogP0.33
Rot. Bonds2

About 4-(1,3-benzodioxole-5-carbonyl)piperazine-1-carbaldehyde

4-(1,3-benzodioxole-5-carbonyl)piperazine-1-carbaldehyde (PubChem CID 892390) has the molecular formula C13H14N2O4 and a molecular weight of 262.27 g/mol. Its IUPAC name is 4-(1,3-benzodioxole-5-carbonyl)piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-(1,3-benzodioxole-5-carbonyl)piperazine-1-carbaldehyde
PubChem CID892390
Molecular FormulaC13H14N2O4
Molecular Weight262.27 g/mol
Exact Mass262.10
IUPAC Name4-(1,3-benzodioxole-5-carbonyl)piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C13H14N2O4/c16-8-14-3-5-15(6-4-14)13(17)10-1-2-11-12(7-10)19-9-18-11/h1-2,7-8H,3-6,9H2
InChIKeyYNTKSTNDULJBSL-UHFFFAOYSA-N
XLogP0.33
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 50.33
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 4-(1,3-benzodioxole-5-carbonyl)piperazine-1-carbaldehyde?
The IUPAC name of 4-(1,3-benzodioxole-5-carbonyl)piperazine-1-carbaldehyde (CID 892390) is 4-(1,3-benzodioxole-5-carbonyl)piperazine-1-carbaldehyde.
What is the SMILES notation for 4-(1,3-benzodioxole-5-carbonyl)piperazine-1-carbaldehyde?
The canonical SMILES for 4-(1,3-benzodioxole-5-carbonyl)piperazine-1-carbaldehyde is O=CN1CCN(C(=O)c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 4-(1,3-benzodioxole-5-carbonyl)piperazine-1-carbaldehyde?
The InChIKey is YNTKSTNDULJBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c16-8-14-3-5-15(6-4-14)13(17)10-1-2-11-12(7-10)19-9-18-11/h1-2,7-8H,3-6,9H2.
What are the key properties of 4-(1,3-benzodioxole-5-carbonyl)piperazine-1-carbaldehyde?
4-(1,3-benzodioxole-5-carbonyl)piperazine-1-carbaldehyde has a molecular weight of 262.27 g/mol, XLogP of 0.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxole-5-carbonyl)piperazine-1-carbaldehyde is sourced from PubChem (CID 892390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).