3-(3-oxopent-4-enyl)pyrrole-2,5-dione

C9H9NO3 — CID 22022533

IUPAC3-(3-oxopent-4-enyl)pyrrole-2,5-dione
SMILESC=CC(=O)CCC1=CC(=O)NC1=O
InChIInChI=1S/C9H9NO3/c1-2-7(11)4-3-6-5-8(12)10-9(6)13/h2,5H,1,3-4H2,(H,10,12,13)
InChIKeyQULUBUSLQYTMMQ-UHFFFAOYSA-N
MW179.17 g/mol
LogP0.10
Rot. Bonds4

About 3-(3-oxopent-4-enyl)pyrrole-2,5-dione

3-(3-oxopent-4-enyl)pyrrole-2,5-dione (PubChem CID 22022533) has the molecular formula C9H9NO3 and a molecular weight of 179.17 g/mol. Its IUPAC name is 3-(3-oxopent-4-enyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3-oxopent-4-enyl)pyrrole-2,5-dione
PubChem CID22022533
Molecular FormulaC9H9NO3
Molecular Weight179.17 g/mol
Exact Mass179.06
IUPAC Name3-(3-oxopent-4-enyl)pyrrole-2,5-dione
SMILESC=CC(=O)CCC1=CC(=O)NC1=O
InChIInChI=1S/C9H9NO3/c1-2-7(11)4-3-6-5-8(12)10-9(6)13/h2,5H,1,3-4H2,(H,10,12,13)
InChIKeyQULUBUSLQYTMMQ-UHFFFAOYSA-N
XLogP0.10
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-(3-oxopent-4-enyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3-oxopent-4-enyl)pyrrole-2,5-dione (CID 22022533) is 3-(3-oxopent-4-enyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3-oxopent-4-enyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3-oxopent-4-enyl)pyrrole-2,5-dione is C=CC(=O)CCC1=CC(=O)NC1=O.
What is the InChIKey of 3-(3-oxopent-4-enyl)pyrrole-2,5-dione?
The InChIKey is QULUBUSLQYTMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3/c1-2-7(11)4-3-6-5-8(12)10-9(6)13/h2,5H,1,3-4H2,(H,10,12,13).
What are the key properties of 3-(3-oxopent-4-enyl)pyrrole-2,5-dione?
3-(3-oxopent-4-enyl)pyrrole-2,5-dione has a molecular weight of 179.17 g/mol, XLogP of 0.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxopent-4-enyl)pyrrole-2,5-dione is sourced from PubChem (CID 22022533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).