(2,5-dioxopyrrol-1-yl) 4-amino-4-oxobut-2-enoate

C8H6N2O5 — CID 57069463

IUPAC(2,5-dioxopyrrol-1-yl) 4-amino-4-oxobut-2-enoate
SMILESNC(=O)C=CC(=O)ON1C(=O)C=CC1=O
InChIInChI=1S/C8H6N2O5/c9-5(11)1-4-8(14)15-10-6(12)2-3-7(10)13/h1-4H,(H2,9,11)
InChIKeyNLEBBKTWVQXHNP-UHFFFAOYSA-N
MW210.15 g/mol
LogP-1.59
Rot. Bonds3

About (2,5-dioxopyrrol-1-yl) 4-amino-4-oxobut-2-enoate

(2,5-dioxopyrrol-1-yl) 4-amino-4-oxobut-2-enoate (PubChem CID 57069463) has the molecular formula C8H6N2O5 and a molecular weight of 210.15 g/mol. Its IUPAC name is (2,5-dioxopyrrol-1-yl) 4-amino-4-oxobut-2-enoate.

Molecular Properties

Compound Name(2,5-dioxopyrrol-1-yl) 4-amino-4-oxobut-2-enoate
PubChem CID57069463
Molecular FormulaC8H6N2O5
Molecular Weight210.15 g/mol
Exact Mass210.03
IUPAC Name(2,5-dioxopyrrol-1-yl) 4-amino-4-oxobut-2-enoate
SMILESNC(=O)C=CC(=O)ON1C(=O)C=CC1=O
InChIInChI=1S/C8H6N2O5/c9-5(11)1-4-8(14)15-10-6(12)2-3-7(10)13/h1-4H,(H2,9,11)
InChIKeyNLEBBKTWVQXHNP-UHFFFAOYSA-N
XLogP-1.59
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.15
LogP ≤ 5-1.59
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 (2,5-dioxopyrrol-1-yl) 4-amino-4-oxobut-2-enoate?
The IUPAC name of (2,5-dioxopyrrol-1-yl) 4-amino-4-oxobut-2-enoate (CID 57069463) is (2,5-dioxopyrrol-1-yl) 4-amino-4-oxobut-2-enoate.
What is the SMILES notation for (2,5-dioxopyrrol-1-yl) 4-amino-4-oxobut-2-enoate?
The canonical SMILES for (2,5-dioxopyrrol-1-yl) 4-amino-4-oxobut-2-enoate is NC(=O)C=CC(=O)ON1C(=O)C=CC1=O.
What is the InChIKey of (2,5-dioxopyrrol-1-yl) 4-amino-4-oxobut-2-enoate?
The InChIKey is NLEBBKTWVQXHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O5/c9-5(11)1-4-8(14)15-10-6(12)2-3-7(10)13/h1-4H,(H2,9,11).
What are the key properties of (2,5-dioxopyrrol-1-yl) 4-amino-4-oxobut-2-enoate?
(2,5-dioxopyrrol-1-yl) 4-amino-4-oxobut-2-enoate has a molecular weight of 210.15 g/mol, XLogP of -1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrol-1-yl) 4-amino-4-oxobut-2-enoate is sourced from PubChem (CID 57069463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).