(2,5-dioxopyrrolidin-3-yl) hex-2-enoate

C10H13NO4 — CID 139903067

IUPAC(2,5-dioxopyrrolidin-3-yl) hex-2-enoate
SMILESCCCC=CC(=O)OC1CC(=O)NC1=O
InChIInChI=1S/C10H13NO4/c1-2-3-4-5-9(13)15-7-6-8(12)11-10(7)14/h4-5,7H,2-3,6H2,1H3,(H,11,12,14)
InChIKeyJMAPSBHLTRPKFU-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.30
Rot. Bonds4

About (2,5-dioxopyrrolidin-3-yl) hex-2-enoate

(2,5-dioxopyrrolidin-3-yl) hex-2-enoate (PubChem CID 139903067) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-3-yl) hex-2-enoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-3-yl) hex-2-enoate
PubChem CID139903067
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name(2,5-dioxopyrrolidin-3-yl) hex-2-enoate
SMILESCCCC=CC(=O)OC1CC(=O)NC1=O
InChIInChI=1S/C10H13NO4/c1-2-3-4-5-9(13)15-7-6-8(12)11-10(7)14/h4-5,7H,2-3,6H2,1H3,(H,11,12,14)
InChIKeyJMAPSBHLTRPKFU-UHFFFAOYSA-N
XLogP0.30
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-dioxopyrrolidin-3-yl) hex-2-enoate?
The IUPAC name of (2,5-dioxopyrrolidin-3-yl) hex-2-enoate (CID 139903067) is (2,5-dioxopyrrolidin-3-yl) hex-2-enoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-3-yl) hex-2-enoate?
The canonical SMILES for (2,5-dioxopyrrolidin-3-yl) hex-2-enoate is CCCC=CC(=O)OC1CC(=O)NC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-3-yl) hex-2-enoate?
The InChIKey is JMAPSBHLTRPKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4/c1-2-3-4-5-9(13)15-7-6-8(12)11-10(7)14/h4-5,7H,2-3,6H2,1H3,(H,11,12,14).
What are the key properties of (2,5-dioxopyrrolidin-3-yl) hex-2-enoate?
(2,5-dioxopyrrolidin-3-yl) hex-2-enoate has a molecular weight of 211.22 g/mol, XLogP of 0.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-3-yl) hex-2-enoate is sourced from PubChem (CID 139903067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).