1-[3-(2,5-dioxopyrrol-1-yl)-3-ethylcyclohexyl]pyrrole-2,5-dione

C16H18N2O4 — CID 68537647

IUPAC1-[3-(2,5-dioxopyrrol-1-yl)-3-ethylcyclohexyl]pyrrole-2,5-dione
SMILESCCC1(N2C(=O)C=CC2=O)CCCC(N2C(=O)C=CC2=O)C1
InChIInChI=1S/C16H18N2O4/c1-2-16(18-14(21)7-8-15(18)22)9-3-4-11(10-16)17-12(19)5-6-13(17)20/h5-8,11H,2-4,9-10H2,1H3
InChIKeyIZEXRTGAJOYSNG-UHFFFAOYSA-N
MW302.33 g/mol
LogP0.93
Rot. Bonds3

About 1-[3-(2,5-dioxopyrrol-1-yl)-3-ethylcyclohexyl]pyrrole-2,5-dione

1-[3-(2,5-dioxopyrrol-1-yl)-3-ethylcyclohexyl]pyrrole-2,5-dione (PubChem CID 68537647) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is 1-[3-(2,5-dioxopyrrol-1-yl)-3-ethylcyclohexyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[3-(2,5-dioxopyrrol-1-yl)-3-ethylcyclohexyl]pyrrole-2,5-dione
PubChem CID68537647
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name1-[3-(2,5-dioxopyrrol-1-yl)-3-ethylcyclohexyl]pyrrole-2,5-dione
SMILESCCC1(N2C(=O)C=CC2=O)CCCC(N2C(=O)C=CC2=O)C1
InChIInChI=1S/C16H18N2O4/c1-2-16(18-14(21)7-8-15(18)22)9-3-4-11(10-16)17-12(19)5-6-13(17)20/h5-8,11H,2-4,9-10H2,1H3
InChIKeyIZEXRTGAJOYSNG-UHFFFAOYSA-N
XLogP0.93
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 50.93
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 1-[3-(2,5-dioxopyrrol-1-yl)-3-ethylcyclohexyl]pyrrole-2,5-dione?
The IUPAC name of 1-[3-(2,5-dioxopyrrol-1-yl)-3-ethylcyclohexyl]pyrrole-2,5-dione (CID 68537647) is 1-[3-(2,5-dioxopyrrol-1-yl)-3-ethylcyclohexyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[3-(2,5-dioxopyrrol-1-yl)-3-ethylcyclohexyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[3-(2,5-dioxopyrrol-1-yl)-3-ethylcyclohexyl]pyrrole-2,5-dione is CCC1(N2C(=O)C=CC2=O)CCCC(N2C(=O)C=CC2=O)C1.
What is the InChIKey of 1-[3-(2,5-dioxopyrrol-1-yl)-3-ethylcyclohexyl]pyrrole-2,5-dione?
The InChIKey is IZEXRTGAJOYSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-2-16(18-14(21)7-8-15(18)22)9-3-4-11(10-16)17-12(19)5-6-13(17)20/h5-8,11H,2-4,9-10H2,1H3.
What are the key properties of 1-[3-(2,5-dioxopyrrol-1-yl)-3-ethylcyclohexyl]pyrrole-2,5-dione?
1-[3-(2,5-dioxopyrrol-1-yl)-3-ethylcyclohexyl]pyrrole-2,5-dione has a molecular weight of 302.33 g/mol, XLogP of 0.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,5-dioxopyrrol-1-yl)-3-ethylcyclohexyl]pyrrole-2,5-dione is sourced from PubChem (CID 68537647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).