3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propyl 2-methylprop-2-enoate

C13H17NO4 — CID 18179314

IUPAC3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCN1C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C13H17NO4/c1-8(2)13(17)18-7-5-6-14-11(15)9(3)10(4)12(14)16/h1,5-7H2,2-4H3
InChIKeyYTUDCAYOXBSGOU-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.20
Rot. Bonds5

About 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propyl 2-methylprop-2-enoate

3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propyl 2-methylprop-2-enoate (PubChem CID 18179314) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propyl 2-methylprop-2-enoate
PubChem CID18179314
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCN1C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C13H17NO4/c1-8(2)13(17)18-7-5-6-14-11(15)9(3)10(4)12(14)16/h1,5-7H2,2-4H3
InChIKeyYTUDCAYOXBSGOU-UHFFFAOYSA-N
XLogP1.20
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.20
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-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propyl 2-methylprop-2-enoate?
The IUPAC name of 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propyl 2-methylprop-2-enoate (CID 18179314) is 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propyl 2-methylprop-2-enoate.
What is the SMILES notation for 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propyl 2-methylprop-2-enoate?
The canonical SMILES for 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCN1C(=O)C(C)=C(C)C1=O.
What is the InChIKey of 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propyl 2-methylprop-2-enoate?
The InChIKey is YTUDCAYOXBSGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-8(2)13(17)18-7-5-6-14-11(15)9(3)10(4)12(14)16/h1,5-7H2,2-4H3.
What are the key properties of 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propyl 2-methylprop-2-enoate?
3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propyl 2-methylprop-2-enoate has a molecular weight of 251.28 g/mol, XLogP of 1.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propyl 2-methylprop-2-enoate is sourced from PubChem (CID 18179314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).