2-[5-(1,3-dioxoisoindol-2-yl)-1,3-dioxan-2-yl]acetaldehyde

C14H13NO5 — CID 146503193

IUPAC2-[5-(1,3-dioxoisoindol-2-yl)-1,3-dioxan-2-yl]acetaldehyde
SMILESO=CCC1OCC(N2C(=O)c3ccccc3C2=O)CO1
InChIInChI=1S/C14H13NO5/c16-6-5-12-19-7-9(8-20-12)15-13(17)10-3-1-2-4-11(10)14(15)18/h1-4,6,9,12H,5,7-8H2
InChIKeyKTLXZYSXLMTIMT-UHFFFAOYSA-N
MW275.26 g/mol
LogP0.61
Rot. Bonds3

About 2-[5-(1,3-dioxoisoindol-2-yl)-1,3-dioxan-2-yl]acetaldehyde

2-[5-(1,3-dioxoisoindol-2-yl)-1,3-dioxan-2-yl]acetaldehyde (PubChem CID 146503193) has the molecular formula C14H13NO5 and a molecular weight of 275.26 g/mol. Its IUPAC name is 2-[5-(1,3-dioxoisoindol-2-yl)-1,3-dioxan-2-yl]acetaldehyde.

Molecular Properties

Compound Name2-[5-(1,3-dioxoisoindol-2-yl)-1,3-dioxan-2-yl]acetaldehyde
PubChem CID146503193
Molecular FormulaC14H13NO5
Molecular Weight275.26 g/mol
Exact Mass275.08
IUPAC Name2-[5-(1,3-dioxoisoindol-2-yl)-1,3-dioxan-2-yl]acetaldehyde
SMILESO=CCC1OCC(N2C(=O)c3ccccc3C2=O)CO1
InChIInChI=1S/C14H13NO5/c16-6-5-12-19-7-9(8-20-12)15-13(17)10-3-1-2-4-11(10)14(15)18/h1-4,6,9,12H,5,7-8H2
InChIKeyKTLXZYSXLMTIMT-UHFFFAOYSA-N
XLogP0.61
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

ethane;2-(2-methyl-1,3-dioxan-5-yl)isoindole-1,3-dione
CID 176963407
2-[2-[[(3R,5S)-3,4,5-trihydroxypiperidin-1-yl]methyl]-1,3-dioxan-5-yl]isoindole-1,3-dione
CID 166323787
2-[[4-(1,3-dioxoisoindol-2-yl)cyclohexyl]amino]acetaldehyde
CID 174532424
2-[(3S)-5-oxooxolan-3-yl]isoindole-1,3-dione
CID 121003419
4-(1,3-dioxoisoindol-2-yl)cyclohexane-1-carbaldehyde
CID 173386618
2-cyclodecylisoindole-1,3-dione
CID 123786237
2-cyclohexylisoindole-1,3-dione;iodozinc(1+)
CID 87664820
2-[2-(1,3-dioxoisoindol-2-yl)cyclohexyl]isoindole-1,3-dione
CID 2911337
cis-(1R,3S)-3-(1,3-dioxoisoindol-2-yl)cyclopentane-1-carboxylic acid
CID 54550801
2-(6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl)isoindole-1,3-dione
CID 118387975
2-(2,2-dimethoxyethyl)isoindole-1,3-dione;bis(2-[(5-methyl-1,3-dioxan-2-yl)methyl]isoindole-1,3-dione)
CID 91364719
2-(1,3-dioxoinden-2-yl)acetaldehyde
CID 170000010

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,3-dioxoisoindol-2-yl)-1,3-dioxan-2-yl]acetaldehyde?
The IUPAC name of 2-[5-(1,3-dioxoisoindol-2-yl)-1,3-dioxan-2-yl]acetaldehyde (CID 146503193) is 2-[5-(1,3-dioxoisoindol-2-yl)-1,3-dioxan-2-yl]acetaldehyde.
What is the SMILES notation for 2-[5-(1,3-dioxoisoindol-2-yl)-1,3-dioxan-2-yl]acetaldehyde?
The canonical SMILES for 2-[5-(1,3-dioxoisoindol-2-yl)-1,3-dioxan-2-yl]acetaldehyde is O=CCC1OCC(N2C(=O)c3ccccc3C2=O)CO1.
What is the InChIKey of 2-[5-(1,3-dioxoisoindol-2-yl)-1,3-dioxan-2-yl]acetaldehyde?
The InChIKey is KTLXZYSXLMTIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO5/c16-6-5-12-19-7-9(8-20-12)15-13(17)10-3-1-2-4-11(10)14(15)18/h1-4,6,9,12H,5,7-8H2.
What are the key properties of 2-[5-(1,3-dioxoisoindol-2-yl)-1,3-dioxan-2-yl]acetaldehyde?
2-[5-(1,3-dioxoisoindol-2-yl)-1,3-dioxan-2-yl]acetaldehyde has a molecular weight of 275.26 g/mol, XLogP of 0.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,3-dioxoisoindol-2-yl)-1,3-dioxan-2-yl]acetaldehyde is sourced from PubChem (CID 146503193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).