(Z)-4-(2,5-dioxopyrrolidin-1-yl)but-2-enal

C8H9NO3 — CID 89205164

IUPAC(Z)-4-(2,5-dioxopyrrolidin-1-yl)but-2-enal
SMILESO=C/C=C\CN1C(=O)CCC1=O
InChIInChI=1S/C8H9NO3/c10-6-2-1-5-9-7(11)3-4-8(9)12/h1-2,6H,3-5H2/b2-1-
InChIKeyJURVWVBWQIEBBM-UPHRSURJSA-N
MW167.16 g/mol
LogP-0.11
Rot. Bonds3

About (Z)-4-(2,5-dioxopyrrolidin-1-yl)but-2-enal

(Z)-4-(2,5-dioxopyrrolidin-1-yl)but-2-enal (PubChem CID 89205164) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is (Z)-4-(2,5-dioxopyrrolidin-1-yl)but-2-enal.

Molecular Properties

Compound Name(Z)-4-(2,5-dioxopyrrolidin-1-yl)but-2-enal
PubChem CID89205164
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Name(Z)-4-(2,5-dioxopyrrolidin-1-yl)but-2-enal
SMILESO=C/C=C\CN1C(=O)CCC1=O
InChIInChI=1S/C8H9NO3/c10-6-2-1-5-9-7(11)3-4-8(9)12/h1-2,6H,3-5H2/b2-1-
InChIKeyJURVWVBWQIEBBM-UPHRSURJSA-N
XLogP-0.11
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 5-0.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 (Z)-4-(2,5-dioxopyrrolidin-1-yl)but-2-enal?
The IUPAC name of (Z)-4-(2,5-dioxopyrrolidin-1-yl)but-2-enal (CID 89205164) is (Z)-4-(2,5-dioxopyrrolidin-1-yl)but-2-enal.
What is the SMILES notation for (Z)-4-(2,5-dioxopyrrolidin-1-yl)but-2-enal?
The canonical SMILES for (Z)-4-(2,5-dioxopyrrolidin-1-yl)but-2-enal is O=C/C=C\CN1C(=O)CCC1=O.
What is the InChIKey of (Z)-4-(2,5-dioxopyrrolidin-1-yl)but-2-enal?
The InChIKey is JURVWVBWQIEBBM-UPHRSURJSA-N. The full InChI is InChI=1S/C8H9NO3/c10-6-2-1-5-9-7(11)3-4-8(9)12/h1-2,6H,3-5H2/b2-1-.
What are the key properties of (Z)-4-(2,5-dioxopyrrolidin-1-yl)but-2-enal?
(Z)-4-(2,5-dioxopyrrolidin-1-yl)but-2-enal has a molecular weight of 167.16 g/mol, XLogP of -0.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(2,5-dioxopyrrolidin-1-yl)but-2-enal is sourced from PubChem (CID 89205164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).