2-(2,5-dioxopyrrol-1-yl)ethyl cyclohexanecarboxylate

C13H17NO4 — CID 158288723

IUPAC2-(2,5-dioxopyrrol-1-yl)ethyl cyclohexanecarboxylate
SMILESO=C(OCCN1C(=O)C=CC1=O)C1CCCCC1
InChIInChI=1S/C13H17NO4/c15-11-6-7-12(16)14(11)8-9-18-13(17)10-4-2-1-3-5-10/h6-7,10H,1-5,8-9H2
InChIKeyGLCCLIVVDGDTOO-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.03
Rot. Bonds4

About 2-(2,5-dioxopyrrol-1-yl)ethyl cyclohexanecarboxylate

2-(2,5-dioxopyrrol-1-yl)ethyl cyclohexanecarboxylate (PubChem CID 158288723) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-(2,5-dioxopyrrol-1-yl)ethyl cyclohexanecarboxylate.

Molecular Properties

Compound Name2-(2,5-dioxopyrrol-1-yl)ethyl cyclohexanecarboxylate
PubChem CID158288723
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-(2,5-dioxopyrrol-1-yl)ethyl cyclohexanecarboxylate
SMILESO=C(OCCN1C(=O)C=CC1=O)C1CCCCC1
InChIInChI=1S/C13H17NO4/c15-11-6-7-12(16)14(11)8-9-18-13(17)10-4-2-1-3-5-10/h6-7,10H,1-5,8-9H2
InChIKeyGLCCLIVVDGDTOO-UHFFFAOYSA-N
XLogP1.03
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.03
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 2-(2,5-dioxopyrrol-1-yl)ethyl cyclohexanecarboxylate?
The IUPAC name of 2-(2,5-dioxopyrrol-1-yl)ethyl cyclohexanecarboxylate (CID 158288723) is 2-(2,5-dioxopyrrol-1-yl)ethyl cyclohexanecarboxylate.
What is the SMILES notation for 2-(2,5-dioxopyrrol-1-yl)ethyl cyclohexanecarboxylate?
The canonical SMILES for 2-(2,5-dioxopyrrol-1-yl)ethyl cyclohexanecarboxylate is O=C(OCCN1C(=O)C=CC1=O)C1CCCCC1.
What is the InChIKey of 2-(2,5-dioxopyrrol-1-yl)ethyl cyclohexanecarboxylate?
The InChIKey is GLCCLIVVDGDTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c15-11-6-7-12(16)14(11)8-9-18-13(17)10-4-2-1-3-5-10/h6-7,10H,1-5,8-9H2.
What are the key properties of 2-(2,5-dioxopyrrol-1-yl)ethyl cyclohexanecarboxylate?
2-(2,5-dioxopyrrol-1-yl)ethyl cyclohexanecarboxylate has a molecular weight of 251.28 g/mol, XLogP of 1.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dioxopyrrol-1-yl)ethyl cyclohexanecarboxylate is sourced from PubChem (CID 158288723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).