2-[4-[(2,4-dioxo-1,3-diazinan-1-yl)methyl]phenyl]acetaldehyde

C13H14N2O3 — CID 166947635

IUPAC2-[4-[(2,4-dioxo-1,3-diazinan-1-yl)methyl]phenyl]acetaldehyde
SMILESO=CCc1ccc(CN2CCC(=O)NC2=O)cc1
InChIInChI=1S/C13H14N2O3/c16-8-6-10-1-3-11(4-2-10)9-15-7-5-12(17)14-13(15)18/h1-4,8H,5-7,9H2,(H,14,17,18)
InChIKeyUTSYHXZSIDPJBM-UHFFFAOYSA-N
MW246.27 g/mol
LogP0.87
Rot. Bonds4

About 2-[4-[(2,4-dioxo-1,3-diazinan-1-yl)methyl]phenyl]acetaldehyde

2-[4-[(2,4-dioxo-1,3-diazinan-1-yl)methyl]phenyl]acetaldehyde (PubChem CID 166947635) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 2-[4-[(2,4-dioxo-1,3-diazinan-1-yl)methyl]phenyl]acetaldehyde.

Molecular Properties

Compound Name2-[4-[(2,4-dioxo-1,3-diazinan-1-yl)methyl]phenyl]acetaldehyde
PubChem CID166947635
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name2-[4-[(2,4-dioxo-1,3-diazinan-1-yl)methyl]phenyl]acetaldehyde
SMILESO=CCc1ccc(CN2CCC(=O)NC2=O)cc1
InChIInChI=1S/C13H14N2O3/c16-8-6-10-1-3-11(4-2-10)9-15-7-5-12(17)14-13(15)18/h1-4,8H,5-7,9H2,(H,14,17,18)
InChIKeyUTSYHXZSIDPJBM-UHFFFAOYSA-N
XLogP0.87
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[4-[(2,4-dioxo-1,3-diazinan-1-yl)methyl]phenyl]acetaldehyde?
The IUPAC name of 2-[4-[(2,4-dioxo-1,3-diazinan-1-yl)methyl]phenyl]acetaldehyde (CID 166947635) is 2-[4-[(2,4-dioxo-1,3-diazinan-1-yl)methyl]phenyl]acetaldehyde.
What is the SMILES notation for 2-[4-[(2,4-dioxo-1,3-diazinan-1-yl)methyl]phenyl]acetaldehyde?
The canonical SMILES for 2-[4-[(2,4-dioxo-1,3-diazinan-1-yl)methyl]phenyl]acetaldehyde is O=CCc1ccc(CN2CCC(=O)NC2=O)cc1.
What is the InChIKey of 2-[4-[(2,4-dioxo-1,3-diazinan-1-yl)methyl]phenyl]acetaldehyde?
The InChIKey is UTSYHXZSIDPJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c16-8-6-10-1-3-11(4-2-10)9-15-7-5-12(17)14-13(15)18/h1-4,8H,5-7,9H2,(H,14,17,18).
What are the key properties of 2-[4-[(2,4-dioxo-1,3-diazinan-1-yl)methyl]phenyl]acetaldehyde?
2-[4-[(2,4-dioxo-1,3-diazinan-1-yl)methyl]phenyl]acetaldehyde has a molecular weight of 246.27 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,4-dioxo-1,3-diazinan-1-yl)methyl]phenyl]acetaldehyde is sourced from PubChem (CID 166947635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).