2-[3-(2-hydroxyphenyl)-2-oxo-1,3-diazinan-1-yl]acetaldehyde

C12H14N2O3 — CID 84796829

IUPAC2-[3-(2-hydroxyphenyl)-2-oxo-1,3-diazinan-1-yl]acetaldehyde
SMILESO=CCN1CCCN(c2ccccc2O)C1=O
InChIInChI=1S/C12H14N2O3/c15-9-8-13-6-3-7-14(12(13)17)10-4-1-2-5-11(10)16/h1-2,4-5,9,16H,3,6-8H2
InChIKeyGZPRYTJQFZXQAB-UHFFFAOYSA-N
MW234.26 g/mol
LogP1.22
Rot. Bonds3

About 2-[3-(2-hydroxyphenyl)-2-oxo-1,3-diazinan-1-yl]acetaldehyde

2-[3-(2-hydroxyphenyl)-2-oxo-1,3-diazinan-1-yl]acetaldehyde (PubChem CID 84796829) has the molecular formula C12H14N2O3 and a molecular weight of 234.26 g/mol. Its IUPAC name is 2-[3-(2-hydroxyphenyl)-2-oxo-1,3-diazinan-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[3-(2-hydroxyphenyl)-2-oxo-1,3-diazinan-1-yl]acetaldehyde
PubChem CID84796829
Molecular FormulaC12H14N2O3
Molecular Weight234.26 g/mol
Exact Mass234.10
IUPAC Name2-[3-(2-hydroxyphenyl)-2-oxo-1,3-diazinan-1-yl]acetaldehyde
SMILESO=CCN1CCCN(c2ccccc2O)C1=O
InChIInChI=1S/C12H14N2O3/c15-9-8-13-6-3-7-14(12(13)17)10-4-1-2-5-11(10)16/h1-2,4-5,9,16H,3,6-8H2
InChIKeyGZPRYTJQFZXQAB-UHFFFAOYSA-N
XLogP1.22
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 51.22
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-[3-(2-hydroxyphenyl)-2-oxo-1,3-diazinan-1-yl]acetaldehyde?
The IUPAC name of 2-[3-(2-hydroxyphenyl)-2-oxo-1,3-diazinan-1-yl]acetaldehyde (CID 84796829) is 2-[3-(2-hydroxyphenyl)-2-oxo-1,3-diazinan-1-yl]acetaldehyde.
What is the SMILES notation for 2-[3-(2-hydroxyphenyl)-2-oxo-1,3-diazinan-1-yl]acetaldehyde?
The canonical SMILES for 2-[3-(2-hydroxyphenyl)-2-oxo-1,3-diazinan-1-yl]acetaldehyde is O=CCN1CCCN(c2ccccc2O)C1=O.
What is the InChIKey of 2-[3-(2-hydroxyphenyl)-2-oxo-1,3-diazinan-1-yl]acetaldehyde?
The InChIKey is GZPRYTJQFZXQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c15-9-8-13-6-3-7-14(12(13)17)10-4-1-2-5-11(10)16/h1-2,4-5,9,16H,3,6-8H2.
What are the key properties of 2-[3-(2-hydroxyphenyl)-2-oxo-1,3-diazinan-1-yl]acetaldehyde?
2-[3-(2-hydroxyphenyl)-2-oxo-1,3-diazinan-1-yl]acetaldehyde has a molecular weight of 234.26 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-hydroxyphenyl)-2-oxo-1,3-diazinan-1-yl]acetaldehyde is sourced from PubChem (CID 84796829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).