2-[2-(2-methylphenyl)-3-oxodiazinan-1-yl]acetaldehyde

C13H16N2O2 — CID 105491111

IUPAC2-[2-(2-methylphenyl)-3-oxodiazinan-1-yl]acetaldehyde
SMILESCc1ccccc1N1C(=O)CCCN1CC=O
InChIInChI=1S/C13H16N2O2/c1-11-5-2-3-6-12(11)15-13(17)7-4-8-14(15)9-10-16/h2-3,5-6,10H,4,7-9H2,1H3
InChIKeyRXYAUNYPIISPOB-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.54
Rot. Bonds3

About 2-[2-(2-methylphenyl)-3-oxodiazinan-1-yl]acetaldehyde

2-[2-(2-methylphenyl)-3-oxodiazinan-1-yl]acetaldehyde (PubChem CID 105491111) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 2-[2-(2-methylphenyl)-3-oxodiazinan-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[2-(2-methylphenyl)-3-oxodiazinan-1-yl]acetaldehyde
PubChem CID105491111
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name2-[2-(2-methylphenyl)-3-oxodiazinan-1-yl]acetaldehyde
SMILESCc1ccccc1N1C(=O)CCCN1CC=O
InChIInChI=1S/C13H16N2O2/c1-11-5-2-3-6-12(11)15-13(17)7-4-8-14(15)9-10-16/h2-3,5-6,10H,4,7-9H2,1H3
InChIKeyRXYAUNYPIISPOB-UHFFFAOYSA-N
XLogP1.54
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.54
H-Bond Donors ≤ 50
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-[2-(2-methylphenyl)-3-oxodiazinan-1-yl]acetaldehyde?
The IUPAC name of 2-[2-(2-methylphenyl)-3-oxodiazinan-1-yl]acetaldehyde (CID 105491111) is 2-[2-(2-methylphenyl)-3-oxodiazinan-1-yl]acetaldehyde.
What is the SMILES notation for 2-[2-(2-methylphenyl)-3-oxodiazinan-1-yl]acetaldehyde?
The canonical SMILES for 2-[2-(2-methylphenyl)-3-oxodiazinan-1-yl]acetaldehyde is Cc1ccccc1N1C(=O)CCCN1CC=O.
What is the InChIKey of 2-[2-(2-methylphenyl)-3-oxodiazinan-1-yl]acetaldehyde?
The InChIKey is RXYAUNYPIISPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-11-5-2-3-6-12(11)15-13(17)7-4-8-14(15)9-10-16/h2-3,5-6,10H,4,7-9H2,1H3.
What are the key properties of 2-[2-(2-methylphenyl)-3-oxodiazinan-1-yl]acetaldehyde?
2-[2-(2-methylphenyl)-3-oxodiazinan-1-yl]acetaldehyde has a molecular weight of 232.28 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylphenyl)-3-oxodiazinan-1-yl]acetaldehyde is sourced from PubChem (CID 105491111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).