(E)-2-[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-methoxy-4-oxobut-2-enoic acid

C11H11NO6 — CID 90463073

IUPAC(E)-2-[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-methoxy-4-oxobut-2-enoic acid
SMILESCOC(=O)/C=C(\CCN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C11H11NO6/c1-18-10(15)6-7(11(16)17)4-5-12-8(13)2-3-9(12)14/h2-3,6H,4-5H2,1H3,(H,16,17)/b7-6+
InChIKeyHPTDRCJJEZSKEY-VOTSOKGWSA-N
MW253.21 g/mol
LogP-0.51
Rot. Bonds5

About (E)-2-[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-methoxy-4-oxobut-2-enoic acid

(E)-2-[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-methoxy-4-oxobut-2-enoic acid (PubChem CID 90463073) has the molecular formula C11H11NO6 and a molecular weight of 253.21 g/mol. Its IUPAC name is (E)-2-[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-methoxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-2-[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-methoxy-4-oxobut-2-enoic acid
PubChem CID90463073
Molecular FormulaC11H11NO6
Molecular Weight253.21 g/mol
Exact Mass253.06
IUPAC Name(E)-2-[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-methoxy-4-oxobut-2-enoic acid
SMILESCOC(=O)/C=C(\CCN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C11H11NO6/c1-18-10(15)6-7(11(16)17)4-5-12-8(13)2-3-9(12)14/h2-3,6H,4-5H2,1H3,(H,16,17)/b7-6+
InChIKeyHPTDRCJJEZSKEY-VOTSOKGWSA-N
XLogP-0.51
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.21
LogP ≤ 5-0.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-methoxy-4-oxobut-2-enoic acid?
The IUPAC name of (E)-2-[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-methoxy-4-oxobut-2-enoic acid (CID 90463073) is (E)-2-[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-methoxy-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-2-[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-methoxy-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-2-[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-methoxy-4-oxobut-2-enoic acid is COC(=O)/C=C(\CCN1C(=O)C=CC1=O)C(=O)O.
What is the InChIKey of (E)-2-[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-methoxy-4-oxobut-2-enoic acid?
The InChIKey is HPTDRCJJEZSKEY-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H11NO6/c1-18-10(15)6-7(11(16)17)4-5-12-8(13)2-3-9(12)14/h2-3,6H,4-5H2,1H3,(H,16,17)/b7-6+.
What are the key properties of (E)-2-[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-methoxy-4-oxobut-2-enoic acid?
(E)-2-[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-methoxy-4-oxobut-2-enoic acid has a molecular weight of 253.21 g/mol, XLogP of -0.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-methoxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 90463073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).