2-(3-methyl-2,5-dioxopyrrol-1-yl)-N-pentan-2-ylacetamide

C12H18N2O3 — CID 58898521

IUPAC2-(3-methyl-2,5-dioxopyrrol-1-yl)-N-pentan-2-ylacetamide
SMILESCCCC(C)NC(=O)CN1C(=O)C=C(C)C1=O
InChIInChI=1S/C12H18N2O3/c1-4-5-9(3)13-10(15)7-14-11(16)6-8(2)12(14)17/h6,9H,4-5,7H2,1-3H3,(H,13,15)
InChIKeyKJLMNSFZDZHCHG-UHFFFAOYSA-N
MW238.29 g/mol
LogP0.61
Rot. Bonds5

About 2-(3-methyl-2,5-dioxopyrrol-1-yl)-N-pentan-2-ylacetamide

2-(3-methyl-2,5-dioxopyrrol-1-yl)-N-pentan-2-ylacetamide (PubChem CID 58898521) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 2-(3-methyl-2,5-dioxopyrrol-1-yl)-N-pentan-2-ylacetamide.

Molecular Properties

Compound Name2-(3-methyl-2,5-dioxopyrrol-1-yl)-N-pentan-2-ylacetamide
PubChem CID58898521
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name2-(3-methyl-2,5-dioxopyrrol-1-yl)-N-pentan-2-ylacetamide
SMILESCCCC(C)NC(=O)CN1C(=O)C=C(C)C1=O
InChIInChI=1S/C12H18N2O3/c1-4-5-9(3)13-10(15)7-14-11(16)6-8(2)12(14)17/h6,9H,4-5,7H2,1-3H3,(H,13,15)
InChIKeyKJLMNSFZDZHCHG-UHFFFAOYSA-N
XLogP0.61
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-2,5-dioxopyrrol-1-yl)-N-pentan-2-ylacetamide?
The IUPAC name of 2-(3-methyl-2,5-dioxopyrrol-1-yl)-N-pentan-2-ylacetamide (CID 58898521) is 2-(3-methyl-2,5-dioxopyrrol-1-yl)-N-pentan-2-ylacetamide.
What is the SMILES notation for 2-(3-methyl-2,5-dioxopyrrol-1-yl)-N-pentan-2-ylacetamide?
The canonical SMILES for 2-(3-methyl-2,5-dioxopyrrol-1-yl)-N-pentan-2-ylacetamide is CCCC(C)NC(=O)CN1C(=O)C=C(C)C1=O.
What is the InChIKey of 2-(3-methyl-2,5-dioxopyrrol-1-yl)-N-pentan-2-ylacetamide?
The InChIKey is KJLMNSFZDZHCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-4-5-9(3)13-10(15)7-14-11(16)6-8(2)12(14)17/h6,9H,4-5,7H2,1-3H3,(H,13,15).
What are the key properties of 2-(3-methyl-2,5-dioxopyrrol-1-yl)-N-pentan-2-ylacetamide?
2-(3-methyl-2,5-dioxopyrrol-1-yl)-N-pentan-2-ylacetamide has a molecular weight of 238.29 g/mol, XLogP of 0.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-2,5-dioxopyrrol-1-yl)-N-pentan-2-ylacetamide is sourced from PubChem (CID 58898521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).