2-(1,3-dioxoisoindol-2-yl)pentanal

C13H13NO3 — CID 171511019

IUPAC2-(1,3-dioxoisoindol-2-yl)pentanal
SMILESCCCC(C=O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H13NO3/c1-2-5-9(8-15)14-12(16)10-6-3-4-7-11(10)13(14)17/h3-4,6-9H,2,5H2,1H3
InChIKeyCETPTGDFOZLXHR-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.65
Rot. Bonds4

About 2-(1,3-dioxoisoindol-2-yl)pentanal

2-(1,3-dioxoisoindol-2-yl)pentanal (PubChem CID 171511019) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)pentanal.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)pentanal
PubChem CID171511019
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name2-(1,3-dioxoisoindol-2-yl)pentanal
SMILESCCCC(C=O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H13NO3/c1-2-5-9(8-15)14-12(16)10-6-3-4-7-11(10)13(14)17/h3-4,6-9H,2,5H2,1H3
InChIKeyCETPTGDFOZLXHR-UHFFFAOYSA-N
XLogP1.65
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-(1,3-dioxoisoindol-2-yl)-N,N-diethyl-5-oxopentanamide
CID 101025867
(2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanal
CID 11572698
(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanal
CID 18607607
(2R)-5-amino-2-(1,3-dioxoisoindol-2-yl)-5-hydroxypentanal
CID 145481860
methyl 4-(1,3-dioxoisoindol-2-yl)-5-oxopentanoate
CID 170747823
2-[(2R)-pentan-2-yl]isoindole-1,3-dione
CID 10512957
2-(1,3-dioxoisoindol-2-yl)-4,4,4-trifluorobutanal
CID 175903469
(2S,3S)-4-butyl-2-(1,3-dioxoisoindol-2-yl)-3-hydroxyoctanal
CID 101356122
2-[1,3-dioxo-4-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethylamino]isoindol-2-yl]pentanal
CID 142612079
ethane;2-(2-oxohexan-3-yl)isoindole-1,3-dione
CID 143996703
2-(1-fluoropentyl)isoindole-1,3-dione
CID 126495372
2-(2-oxoheptan-4-yl)isoindole-1,3-dione
CID 11196218

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)pentanal?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)pentanal (CID 171511019) is 2-(1,3-dioxoisoindol-2-yl)pentanal.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)pentanal?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)pentanal is CCCC(C=O)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)pentanal?
The InChIKey is CETPTGDFOZLXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-2-5-9(8-15)14-12(16)10-6-3-4-7-11(10)13(14)17/h3-4,6-9H,2,5H2,1H3.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)pentanal?
2-(1,3-dioxoisoindol-2-yl)pentanal has a molecular weight of 231.25 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)pentanal is sourced from PubChem (CID 171511019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).