acetonitrile;(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate

C13H13N3O6 — CID 87930241

IUPACacetonitrile;(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate
SMILESCC#N.O=C(CCN1C(=O)C=CC1=O)ON1C(=O)CCC1=O
InChIInChI=1S/C11H10N2O6.C2H3N/c14-7-1-2-8(15)12(7)6-5-11(18)19-13-9(16)3-4-10(13)17;1-2-3/h1-2H,3-6H2;1H3
InChIKeyGZGXXLPENBCEHQ-UHFFFAOYSA-N
MW307.26 g/mol
LogP-0.56
Rot. Bonds4

About acetonitrile;(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate

acetonitrile;(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate (PubChem CID 87930241) has the molecular formula C13H13N3O6 and a molecular weight of 307.26 g/mol. Its IUPAC name is acetonitrile;(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate.

Molecular Properties

Compound Nameacetonitrile;(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate
PubChem CID87930241
Molecular FormulaC13H13N3O6
Molecular Weight307.26 g/mol
Exact Mass307.08
IUPAC Nameacetonitrile;(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate
SMILESCC#N.O=C(CCN1C(=O)C=CC1=O)ON1C(=O)CCC1=O
InChIInChI=1S/C11H10N2O6.C2H3N/c14-7-1-2-8(15)12(7)6-5-11(18)19-13-9(16)3-4-10(13)17;1-2-3/h1-2H,3-6H2;1H3
InChIKeyGZGXXLPENBCEHQ-UHFFFAOYSA-N
XLogP-0.56
TPSA124.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.26
LogP ≤ 5-0.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2,5-dioxopyrrolidin-1-yl 3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)propanoate
CID 4620597
N-(gamma-Maleimidobutyryloxy)succinimide
CID 133440
Maleimidoacetic acid N-hydroxysuccinimide ester
CID 3299229
Succinimidyl maleimidopropionate
CID 18546706
(2,5-Dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)-4,4,4-trifluorobutanoate
CID 155717922
(2,5-dioxopyrrolidin-1-yl) (2S)-2-(2,5-dioxopyrrol-1-yl)propanoate
CID 18653285
(2,5-Dioxopyrrol-1-yl) 2-(2,5-dioxopyrrolidin-1-yl)propanoate
CID 18673374
(2,5-Dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)butanoate
CID 20082949
(1-Hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate
CID 23506201
3-Maleimidopropionic acid maleimido ester
CID 24976080
(2,5-Dioxopyrrolidin-1-yl) 2-(1-ethyl-2,5-dioxopyrrol-1-ium-1-yl)acetate
CID 59237936
(3-Methyl-2,5-dioxopyrrolidin-1-yl) 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 60036404

Frequently Asked Questions

What is the IUPAC name of acetonitrile;(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate?
The IUPAC name of acetonitrile;(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate (CID 87930241) is acetonitrile;(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate.
What is the SMILES notation for acetonitrile;(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate?
The canonical SMILES for acetonitrile;(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate is CC#N.O=C(CCN1C(=O)C=CC1=O)ON1C(=O)CCC1=O.
What is the InChIKey of acetonitrile;(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate?
The InChIKey is GZGXXLPENBCEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O6.C2H3N/c14-7-1-2-8(15)12(7)6-5-11(18)19-13-9(16)3-4-10(13)17;1-2-3/h1-2H,3-6H2;1H3.
What are the key properties of acetonitrile;(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate?
acetonitrile;(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate has a molecular weight of 307.26 g/mol, XLogP of -0.56, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate is sourced from PubChem (CID 87930241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).