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

C8H9NO4 — CID 11571913

IUPACmethyl 3-(2,5-dioxopyrrol-1-yl)propanoate
SMILESCOC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C8H9NO4/c1-13-8(12)4-5-9-6(10)2-3-7(9)11/h2-3H,4-5H2,1H3
InChIKeyVOERNDXKJSYCLH-UHFFFAOYSA-N
MW183.16 g/mol
LogP-0.53
Rot. Bonds3

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

methyl 3-(2,5-dioxopyrrol-1-yl)propanoate (PubChem CID 11571913) has the molecular formula C8H9NO4 and a molecular weight of 183.16 g/mol. Its IUPAC name is methyl 3-(2,5-dioxopyrrol-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(2,5-dioxopyrrol-1-yl)propanoate
PubChem CID11571913
Molecular FormulaC8H9NO4
Molecular Weight183.16 g/mol
Exact Mass183.05
IUPAC Namemethyl 3-(2,5-dioxopyrrol-1-yl)propanoate
SMILESCOC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C8H9NO4/c1-13-8(12)4-5-9-6(10)2-3-7(9)11/h2-3H,4-5H2,1H3
InChIKeyVOERNDXKJSYCLH-UHFFFAOYSA-N
XLogP-0.53
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.16
LogP ≤ 5-0.53
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 methyl 3-(2,5-dioxopyrrol-1-yl)propanoate?
The IUPAC name of methyl 3-(2,5-dioxopyrrol-1-yl)propanoate (CID 11571913) is methyl 3-(2,5-dioxopyrrol-1-yl)propanoate.
What is the SMILES notation for methyl 3-(2,5-dioxopyrrol-1-yl)propanoate?
The canonical SMILES for methyl 3-(2,5-dioxopyrrol-1-yl)propanoate is COC(=O)CCN1C(=O)C=CC1=O.
What is the InChIKey of methyl 3-(2,5-dioxopyrrol-1-yl)propanoate?
The InChIKey is VOERNDXKJSYCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4/c1-13-8(12)4-5-9-6(10)2-3-7(9)11/h2-3H,4-5H2,1H3.
What are the key properties of methyl 3-(2,5-dioxopyrrol-1-yl)propanoate?
methyl 3-(2,5-dioxopyrrol-1-yl)propanoate has a molecular weight of 183.16 g/mol, XLogP of -0.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,5-dioxopyrrol-1-yl)propanoate is sourced from PubChem (CID 11571913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).