3-(2,5-dioxopyrrol-1-yl)propyl acetate

C9H11NO4 — CID 19748567

IUPAC3-(2,5-dioxopyrrol-1-yl)propyl acetate
SMILESCC(=O)OCCCN1C(=O)C=CC1=O
InChIInChI=1S/C9H11NO4/c1-7(11)14-6-2-5-10-8(12)3-4-9(10)13/h3-4H,2,5-6H2,1H3
InChIKeyNKEZYLZPRZSLHJ-UHFFFAOYSA-N
MW197.19 g/mol
LogP-0.14
Rot. Bonds4

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

3-(2,5-dioxopyrrol-1-yl)propyl acetate (PubChem CID 19748567) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrol-1-yl)propyl acetate.

Molecular Properties

Compound Name3-(2,5-dioxopyrrol-1-yl)propyl acetate
PubChem CID19748567
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Name3-(2,5-dioxopyrrol-1-yl)propyl acetate
SMILESCC(=O)OCCCN1C(=O)C=CC1=O
InChIInChI=1S/C9H11NO4/c1-7(11)14-6-2-5-10-8(12)3-4-9(10)13/h3-4H,2,5-6H2,1H3
InChIKeyNKEZYLZPRZSLHJ-UHFFFAOYSA-N
XLogP-0.14
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 5-0.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 acetate?
The IUPAC name of 3-(2,5-dioxopyrrol-1-yl)propyl acetate (CID 19748567) is 3-(2,5-dioxopyrrol-1-yl)propyl acetate.
What is the SMILES notation for 3-(2,5-dioxopyrrol-1-yl)propyl acetate?
The canonical SMILES for 3-(2,5-dioxopyrrol-1-yl)propyl acetate is CC(=O)OCCCN1C(=O)C=CC1=O.
What is the InChIKey of 3-(2,5-dioxopyrrol-1-yl)propyl acetate?
The InChIKey is NKEZYLZPRZSLHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4/c1-7(11)14-6-2-5-10-8(12)3-4-9(10)13/h3-4H,2,5-6H2,1H3.
What are the key properties of 3-(2,5-dioxopyrrol-1-yl)propyl acetate?
3-(2,5-dioxopyrrol-1-yl)propyl acetate has a molecular weight of 197.19 g/mol, XLogP of -0.14, 4 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 acetate is sourced from PubChem (CID 19748567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).