4-O-[2-(2,5-dioxopyrrol-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate

C11H11NO6 — CID 85471453

IUPAC4-O-[2-(2,5-dioxopyrrol-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCCN1C(=O)C=CC1=O
InChIInChI=1S/C11H11NO6/c1-17-10(15)4-5-11(16)18-7-6-12-8(13)2-3-9(12)14/h2-5H,6-7H2,1H3/b5-4+
InChIKeyQLNJKRBXVODAFK-SNAWJCMRSA-N
MW253.21 g/mol
LogP-0.82
Rot. Bonds5

About 4-O-[2-(2,5-dioxopyrrol-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate

4-O-[2-(2,5-dioxopyrrol-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate (PubChem CID 85471453) has the molecular formula C11H11NO6 and a molecular weight of 253.21 g/mol. Its IUPAC name is 4-O-[2-(2,5-dioxopyrrol-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[2-(2,5-dioxopyrrol-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate
PubChem CID85471453
Molecular FormulaC11H11NO6
Molecular Weight253.21 g/mol
Exact Mass253.06
IUPAC Name4-O-[2-(2,5-dioxopyrrol-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCCN1C(=O)C=CC1=O
InChIInChI=1S/C11H11NO6/c1-17-10(15)4-5-11(16)18-7-6-12-8(13)2-3-9(12)14/h2-5H,6-7H2,1H3/b5-4+
InChIKeyQLNJKRBXVODAFK-SNAWJCMRSA-N
XLogP-0.82
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.21
LogP ≤ 5-0.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(2,5-dioxopyrrol-1-yl)ethyl 2-methylpropanoate
CID 176791434
2-(2,5-dioxopyrrol-1-yl)ethyl (E)-3-[4-(4-methylcyclohexyl)phenyl]prop-2-enoate
CID 137415699
4-O-[2-(azepan-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate
CID 90453515
4-O-[2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)ethyl] 1-O-methyl but-2-enedioate
CID 123419793
1-O-methyl 4-O-(2-pyrazol-1-ylethyl) but-2-enedioate
CID 123418072
1-O-methyl 4-O-[2-(3-oxothiomorpholin-4-yl)ethyl] (E)-but-2-enedioate
CID 90453530
4-O-[2-[(3S,4R)-2-hydroxy-3,4-dimethyl-5-oxopyrrolidin-1-yl]ethyl] 1-O-methyl (E)-but-2-enedioate
CID 126760014
2-(2,5-dioxopyrrol-1-yl)ethyl 2,2-dimethylbutanoate
CID 59095461
2-(2,5-dioxopyrrol-1-yl)ethyl 2-ethoxyethyl carbonate
CID 18718362
4-O-(2-aminoethyl) 1-O-methyl (E)-but-2-enedioate;hydrochloride
CID 176697469
methane;1-[2-(2-methoxyethoxy)ethyl]pyrrole-2,5-dione
CID 158080299
1-O-methyl 4-O-[2-(5-sulfanylidene-2H-tetrazol-1-yl)ethyl] (E)-but-2-enedioate
CID 90453516

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-(2,5-dioxopyrrol-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[2-(2,5-dioxopyrrol-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate (CID 85471453) is 4-O-[2-(2,5-dioxopyrrol-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[2-(2,5-dioxopyrrol-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[2-(2,5-dioxopyrrol-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate is COC(=O)/C=C/C(=O)OCCN1C(=O)C=CC1=O.
What is the InChIKey of 4-O-[2-(2,5-dioxopyrrol-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate?
The InChIKey is QLNJKRBXVODAFK-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H11NO6/c1-17-10(15)4-5-11(16)18-7-6-12-8(13)2-3-9(12)14/h2-5H,6-7H2,1H3/b5-4+.
What are the key properties of 4-O-[2-(2,5-dioxopyrrol-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate?
4-O-[2-(2,5-dioxopyrrol-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate has a molecular weight of 253.21 g/mol, XLogP of -0.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-(2,5-dioxopyrrol-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 85471453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).