bis((E)-but-2-enedioic acid);2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C21H18N2O12 — CID 175735508

IUPACbis((E)-but-2-enedioic acid);2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1
InChIInChI=1S/C13H10N2O4.2C4H4O4/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19;2*5-3(6)1-2-4(7)8/h1-4,9H,5-6H2,(H,14,16,17);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeySEGGAVAVLPXJKK-LVEZLNDCSA-N
MW490.38 g/mol
LogP-0.49
Rot. Bonds5

About bis((E)-but-2-enedioic acid);2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

bis((E)-but-2-enedioic acid);2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 175735508) has the molecular formula C21H18N2O12 and a molecular weight of 490.38 g/mol. Its IUPAC name is bis((E)-but-2-enedioic acid);2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Namebis((E)-but-2-enedioic acid);2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID175735508
Molecular FormulaC21H18N2O12
Molecular Weight490.38 g/mol
Exact Mass490.09
IUPAC Namebis((E)-but-2-enedioic acid);2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1
InChIInChI=1S/C13H10N2O4.2C4H4O4/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19;2*5-3(6)1-2-4(7)8/h1-4,9H,5-6H2,(H,14,16,17);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeySEGGAVAVLPXJKK-LVEZLNDCSA-N
XLogP-0.49
TPSA232.75 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.38
LogP ≤ 5-0.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(2,6-dioxo(115N)azinan-3-yl)isoindole-1,3-dione
CID 46898665
2-(2,6-dioxo(513C)azinan-3-yl)isoindole-1,3-dione
CID 46898587
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 161120100
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;ethane
CID 91469620
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid
CID 175762489
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;(2S)-2-hydroxybutanedioic acid
CID 175921320
4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 71499176
3-(1-cyclobutylidene-3-oxoisoindol-2-yl)piperidine-2,6-dione
CID 155037241
4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;methanamine
CID 160955629
2-[2-(2-aminoethoxy)ethoxy]ethanamine;2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 145382151
2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2-hydroxyacetaldehyde
CID 166784786
4-(4-acetylphenyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 46230589

Frequently Asked Questions

What is the IUPAC name of bis((E)-but-2-enedioic acid);2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of bis((E)-but-2-enedioic acid);2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 175735508) is bis((E)-but-2-enedioic acid);2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for bis((E)-but-2-enedioic acid);2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for bis((E)-but-2-enedioic acid);2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1.
What is the InChIKey of bis((E)-but-2-enedioic acid);2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is SEGGAVAVLPXJKK-LVEZLNDCSA-N. The full InChI is InChI=1S/C13H10N2O4.2C4H4O4/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19;2*5-3(6)1-2-4(7)8/h1-4,9H,5-6H2,(H,14,16,17);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+.
What are the key properties of bis((E)-but-2-enedioic acid);2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
bis((E)-but-2-enedioic acid);2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 490.38 g/mol, XLogP of -0.49, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis((E)-but-2-enedioic acid);2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 175735508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).