3-(2,5-dioxopyrrol-1-yl)propyl 2-methylprop-2-enoate

C11H13NO4 — CID 89428893

IUPAC3-(2,5-dioxopyrrol-1-yl)propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCN1C(=O)C=CC1=O
InChIInChI=1S/C11H13NO4/c1-8(2)11(15)16-7-3-6-12-9(13)4-5-10(12)14/h4-5H,1,3,6-7H2,2H3
InChIKeyOXGKGQZORADNAK-UHFFFAOYSA-N
MW223.23 g/mol
LogP0.42
Rot. Bonds5

About 3-(2,5-dioxopyrrol-1-yl)propyl 2-methylprop-2-enoate

3-(2,5-dioxopyrrol-1-yl)propyl 2-methylprop-2-enoate (PubChem CID 89428893) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrol-1-yl)propyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-(2,5-dioxopyrrol-1-yl)propyl 2-methylprop-2-enoate
PubChem CID89428893
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name3-(2,5-dioxopyrrol-1-yl)propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCN1C(=O)C=CC1=O
InChIInChI=1S/C11H13NO4/c1-8(2)11(15)16-7-3-6-12-9(13)4-5-10(12)14/h4-5H,1,3,6-7H2,2H3
InChIKeyOXGKGQZORADNAK-UHFFFAOYSA-N
XLogP0.42
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 3-(2,5-dioxopyrrol-1-yl)propyl 2-methylprop-2-enoate?
The IUPAC name of 3-(2,5-dioxopyrrol-1-yl)propyl 2-methylprop-2-enoate (CID 89428893) is 3-(2,5-dioxopyrrol-1-yl)propyl 2-methylprop-2-enoate.
What is the SMILES notation for 3-(2,5-dioxopyrrol-1-yl)propyl 2-methylprop-2-enoate?
The canonical SMILES for 3-(2,5-dioxopyrrol-1-yl)propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCN1C(=O)C=CC1=O.
What is the InChIKey of 3-(2,5-dioxopyrrol-1-yl)propyl 2-methylprop-2-enoate?
The InChIKey is OXGKGQZORADNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-8(2)11(15)16-7-3-6-12-9(13)4-5-10(12)14/h4-5H,1,3,6-7H2,2H3.
What are the key properties of 3-(2,5-dioxopyrrol-1-yl)propyl 2-methylprop-2-enoate?
3-(2,5-dioxopyrrol-1-yl)propyl 2-methylprop-2-enoate has a molecular weight of 223.23 g/mol, XLogP of 0.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxopyrrol-1-yl)propyl 2-methylprop-2-enoate is sourced from PubChem (CID 89428893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).