ethyl 3-(2,5-dioxopyrrol-1-yl)propanoate

C9H11NO4 — CID 11171588

IUPACethyl 3-(2,5-dioxopyrrol-1-yl)propanoate
SMILESCCOC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C9H11NO4/c1-2-14-9(13)5-6-10-7(11)3-4-8(10)12/h3-4H,2,5-6H2,1H3
InChIKeyCJTIJAXCVPYTOS-UHFFFAOYSA-N
MW197.19 g/mol
LogP-0.14
Rot. Bonds4

About ethyl 3-(2,5-dioxopyrrol-1-yl)propanoate

ethyl 3-(2,5-dioxopyrrol-1-yl)propanoate (PubChem CID 11171588) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is ethyl 3-(2,5-dioxopyrrol-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(2,5-dioxopyrrol-1-yl)propanoate
PubChem CID11171588
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Nameethyl 3-(2,5-dioxopyrrol-1-yl)propanoate
SMILESCCOC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C9H11NO4/c1-2-14-9(13)5-6-10-7(11)3-4-8(10)12/h3-4H,2,5-6H2,1H3
InChIKeyCJTIJAXCVPYTOS-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': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,5-dioxopyrrol-1-yl)propanoate?
The IUPAC name of ethyl 3-(2,5-dioxopyrrol-1-yl)propanoate (CID 11171588) is ethyl 3-(2,5-dioxopyrrol-1-yl)propanoate.
What is the SMILES notation for ethyl 3-(2,5-dioxopyrrol-1-yl)propanoate?
The canonical SMILES for ethyl 3-(2,5-dioxopyrrol-1-yl)propanoate is CCOC(=O)CCN1C(=O)C=CC1=O.
What is the InChIKey of ethyl 3-(2,5-dioxopyrrol-1-yl)propanoate?
The InChIKey is CJTIJAXCVPYTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4/c1-2-14-9(13)5-6-10-7(11)3-4-8(10)12/h3-4H,2,5-6H2,1H3.
What are the key properties of ethyl 3-(2,5-dioxopyrrol-1-yl)propanoate?
ethyl 3-(2,5-dioxopyrrol-1-yl)propanoate 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 ethyl 3-(2,5-dioxopyrrol-1-yl)propanoate is sourced from PubChem (CID 11171588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).