3-(5-oxooxadiazolidin-3-yl)benzaldehyde

C9H8N2O3 — CID 87798366

IUPAC3-(5-oxooxadiazolidin-3-yl)benzaldehyde
SMILESO=Cc1cccc(N2CC(=O)ON2)c1
InChIInChI=1S/C9H8N2O3/c12-6-7-2-1-3-8(4-7)11-5-9(13)14-10-11/h1-4,6,10H,5H2
InChIKeyDXVMJIVNEQMBRW-UHFFFAOYSA-N
MW192.17 g/mol
LogP0.28
Rot. Bonds2

About 3-(5-oxooxadiazolidin-3-yl)benzaldehyde

3-(5-oxooxadiazolidin-3-yl)benzaldehyde (PubChem CID 87798366) has the molecular formula C9H8N2O3 and a molecular weight of 192.17 g/mol. Its IUPAC name is 3-(5-oxooxadiazolidin-3-yl)benzaldehyde.

Molecular Properties

Compound Name3-(5-oxooxadiazolidin-3-yl)benzaldehyde
PubChem CID87798366
Molecular FormulaC9H8N2O3
Molecular Weight192.17 g/mol
Exact Mass192.05
IUPAC Name3-(5-oxooxadiazolidin-3-yl)benzaldehyde
SMILESO=Cc1cccc(N2CC(=O)ON2)c1
InChIInChI=1S/C9H8N2O3/c12-6-7-2-1-3-8(4-7)11-5-9(13)14-10-11/h1-4,6,10H,5H2
InChIKeyDXVMJIVNEQMBRW-UHFFFAOYSA-N
XLogP0.28
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 50.28
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 3-(5-oxooxadiazolidin-3-yl)benzaldehyde?
The IUPAC name of 3-(5-oxooxadiazolidin-3-yl)benzaldehyde (CID 87798366) is 3-(5-oxooxadiazolidin-3-yl)benzaldehyde.
What is the SMILES notation for 3-(5-oxooxadiazolidin-3-yl)benzaldehyde?
The canonical SMILES for 3-(5-oxooxadiazolidin-3-yl)benzaldehyde is O=Cc1cccc(N2CC(=O)ON2)c1.
What is the InChIKey of 3-(5-oxooxadiazolidin-3-yl)benzaldehyde?
The InChIKey is DXVMJIVNEQMBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O3/c12-6-7-2-1-3-8(4-7)11-5-9(13)14-10-11/h1-4,6,10H,5H2.
What are the key properties of 3-(5-oxooxadiazolidin-3-yl)benzaldehyde?
3-(5-oxooxadiazolidin-3-yl)benzaldehyde has a molecular weight of 192.17 g/mol, XLogP of 0.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-oxooxadiazolidin-3-yl)benzaldehyde is sourced from PubChem (CID 87798366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).