(4-ethyl-2,5-dioxopyrrol-3-yl) acetate

C8H9NO4 — CID 66868390

IUPAC(4-ethyl-2,5-dioxopyrrol-3-yl) acetate
SMILESCCC1=C(OC(C)=O)C(=O)NC1=O
InChIInChI=1S/C8H9NO4/c1-3-5-6(13-4(2)10)8(12)9-7(5)11/h3H2,1-2H3,(H,9,11,12)
InChIKeyNDTCQRKMLGEQGG-UHFFFAOYSA-N
MW183.16 g/mol
LogP-0.13
Rot. Bonds2

About (4-ethyl-2,5-dioxopyrrol-3-yl) acetate

(4-ethyl-2,5-dioxopyrrol-3-yl) acetate (PubChem CID 66868390) has the molecular formula C8H9NO4 and a molecular weight of 183.16 g/mol. Its IUPAC name is (4-ethyl-2,5-dioxopyrrol-3-yl) acetate.

Molecular Properties

Compound Name(4-ethyl-2,5-dioxopyrrol-3-yl) acetate
PubChem CID66868390
Molecular FormulaC8H9NO4
Molecular Weight183.16 g/mol
Exact Mass183.05
IUPAC Name(4-ethyl-2,5-dioxopyrrol-3-yl) acetate
SMILESCCC1=C(OC(C)=O)C(=O)NC1=O
InChIInChI=1S/C8H9NO4/c1-3-5-6(13-4(2)10)8(12)9-7(5)11/h3H2,1-2H3,(H,9,11,12)
InChIKeyNDTCQRKMLGEQGG-UHFFFAOYSA-N
XLogP-0.13
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.16
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-ethyl-2,5-dioxopyrrol-3-yl) acetate?
The IUPAC name of (4-ethyl-2,5-dioxopyrrol-3-yl) acetate (CID 66868390) is (4-ethyl-2,5-dioxopyrrol-3-yl) acetate.
What is the SMILES notation for (4-ethyl-2,5-dioxopyrrol-3-yl) acetate?
The canonical SMILES for (4-ethyl-2,5-dioxopyrrol-3-yl) acetate is CCC1=C(OC(C)=O)C(=O)NC1=O.
What is the InChIKey of (4-ethyl-2,5-dioxopyrrol-3-yl) acetate?
The InChIKey is NDTCQRKMLGEQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4/c1-3-5-6(13-4(2)10)8(12)9-7(5)11/h3H2,1-2H3,(H,9,11,12).
What are the key properties of (4-ethyl-2,5-dioxopyrrol-3-yl) acetate?
(4-ethyl-2,5-dioxopyrrol-3-yl) acetate has a molecular weight of 183.16 g/mol, XLogP of -0.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-2,5-dioxopyrrol-3-yl) acetate is sourced from PubChem (CID 66868390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).