4-(1,3-dioxoisoindol-2-yl)butanal;ethane

C14H17NO3 — CID 145335589

IUPAC4-(1,3-dioxoisoindol-2-yl)butanal;ethane
SMILESCC.O=CCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H11NO3.C2H6/c14-8-4-3-7-13-11(15)9-5-1-2-6-10(9)12(13)16;1-2/h1-2,5-6,8H,3-4,7H2;1-2H3
InChIKeyMUEINCRNWCBIBI-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.29
Rot. Bonds4

About 4-(1,3-dioxoisoindol-2-yl)butanal;ethane

4-(1,3-dioxoisoindol-2-yl)butanal;ethane (PubChem CID 145335589) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 4-(1,3-dioxoisoindol-2-yl)butanal;ethane.

Molecular Properties

Compound Name4-(1,3-dioxoisoindol-2-yl)butanal;ethane
PubChem CID145335589
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name4-(1,3-dioxoisoindol-2-yl)butanal;ethane
SMILESCC.O=CCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H11NO3.C2H6/c14-8-4-3-7-13-11(15)9-5-1-2-6-10(9)12(13)16;1-2/h1-2,5-6,8H,3-4,7H2;1-2H3
InChIKeyMUEINCRNWCBIBI-UHFFFAOYSA-N
XLogP2.29
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-(7-bromoheptyl)isoindole-1,3-dione;2-(8-bromooctyl)isoindole-1,3-dione
CID 19698937
2-pentadec-14-enylisoindole-1,3-dione
CID 140882474
2-[22-(1,3-dioxoisoindol-2-yl)docosa-10,12-dienyl]isoindole-1,3-dione
CID 142691970
CID 57427465
CID 57427465
3-(1,3-dioxoisoindol-2-yl)propan-1-olate
CID 140721734
3-(1,3-dioxoisoindol-2-yl)propyl-trimethylazanium
CID 19927294
2-[3-[10-[3-(1,3-dioxoisoindol-2-yl)propylamino]decylamino]propyl]isoindole-1,3-dione
CID 46192998
3-(1,3-dioxoisoindol-2-yl)propyl-[4-[3-(1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]butyl]-dimethylazanium
CID 10770828
ethane;2-hept-5-ynylisoindole-1,3-dione
CID 145234851
hydron;2-propylisoindole-1,3-dione
CID 174827386
CID 88976080
CID 88976080

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxoisoindol-2-yl)butanal;ethane?
The IUPAC name of 4-(1,3-dioxoisoindol-2-yl)butanal;ethane (CID 145335589) is 4-(1,3-dioxoisoindol-2-yl)butanal;ethane.
What is the SMILES notation for 4-(1,3-dioxoisoindol-2-yl)butanal;ethane?
The canonical SMILES for 4-(1,3-dioxoisoindol-2-yl)butanal;ethane is CC.O=CCCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 4-(1,3-dioxoisoindol-2-yl)butanal;ethane?
The InChIKey is MUEINCRNWCBIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3.C2H6/c14-8-4-3-7-13-11(15)9-5-1-2-6-10(9)12(13)16;1-2/h1-2,5-6,8H,3-4,7H2;1-2H3.
What are the key properties of 4-(1,3-dioxoisoindol-2-yl)butanal;ethane?
4-(1,3-dioxoisoindol-2-yl)butanal;ethane has a molecular weight of 247.29 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxoisoindol-2-yl)butanal;ethane is sourced from PubChem (CID 145335589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).