1-(2,5-dioxopyrrol-1-yl)cyclooctane-1-carbonitrile

C13H16N2O2 — CID 61134816

IUPAC1-(2,5-dioxopyrrol-1-yl)cyclooctane-1-carbonitrile
SMILESN#CC1(N2C(=O)C=CC2=O)CCCCCCC1
InChIInChI=1S/C13H16N2O2/c14-10-13(8-4-2-1-3-5-9-13)15-11(16)6-7-12(15)17/h6-7H,1-5,8-9H2
InChIKeyZPQUDXFFDVYPBX-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.92
Rot. Bonds1

About 1-(2,5-dioxopyrrol-1-yl)cyclooctane-1-carbonitrile

1-(2,5-dioxopyrrol-1-yl)cyclooctane-1-carbonitrile (PubChem CID 61134816) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 1-(2,5-dioxopyrrol-1-yl)cyclooctane-1-carbonitrile.

Molecular Properties

Compound Name1-(2,5-dioxopyrrol-1-yl)cyclooctane-1-carbonitrile
PubChem CID61134816
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name1-(2,5-dioxopyrrol-1-yl)cyclooctane-1-carbonitrile
SMILESN#CC1(N2C(=O)C=CC2=O)CCCCCCC1
InChIInChI=1S/C13H16N2O2/c14-10-13(8-4-2-1-3-5-9-13)15-11(16)6-7-12(15)17/h6-7H,1-5,8-9H2
InChIKeyZPQUDXFFDVYPBX-UHFFFAOYSA-N
XLogP1.92
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(2,5-dioxopyrrol-1-yl)cyclooctane-1-carbonitrile?
The IUPAC name of 1-(2,5-dioxopyrrol-1-yl)cyclooctane-1-carbonitrile (CID 61134816) is 1-(2,5-dioxopyrrol-1-yl)cyclooctane-1-carbonitrile.
What is the SMILES notation for 1-(2,5-dioxopyrrol-1-yl)cyclooctane-1-carbonitrile?
The canonical SMILES for 1-(2,5-dioxopyrrol-1-yl)cyclooctane-1-carbonitrile is N#CC1(N2C(=O)C=CC2=O)CCCCCCC1.
What is the InChIKey of 1-(2,5-dioxopyrrol-1-yl)cyclooctane-1-carbonitrile?
The InChIKey is ZPQUDXFFDVYPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c14-10-13(8-4-2-1-3-5-9-13)15-11(16)6-7-12(15)17/h6-7H,1-5,8-9H2.
What are the key properties of 1-(2,5-dioxopyrrol-1-yl)cyclooctane-1-carbonitrile?
1-(2,5-dioxopyrrol-1-yl)cyclooctane-1-carbonitrile has a molecular weight of 232.28 g/mol, XLogP of 1.92, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dioxopyrrol-1-yl)cyclooctane-1-carbonitrile is sourced from PubChem (CID 61134816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).