1-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)cyclooctane-1-carbonitrile

C15H20N2O2 — CID 63267150

IUPAC1-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)cyclooctane-1-carbonitrile
SMILESCC1=C(C)C(=O)N(C2(C#N)CCCCCCC2)C1=O
InChIInChI=1S/C15H20N2O2/c1-11-12(2)14(19)17(13(11)18)15(10-16)8-6-4-3-5-7-9-15/h3-9H2,1-2H3
InChIKeyZHKHAIYJDMQIQF-UHFFFAOYSA-N
MW260.34 g/mol
LogP2.70
Rot. Bonds1

About 1-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)cyclooctane-1-carbonitrile

1-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)cyclooctane-1-carbonitrile (PubChem CID 63267150) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 1-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)cyclooctane-1-carbonitrile.

Molecular Properties

Compound Name1-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)cyclooctane-1-carbonitrile
PubChem CID63267150
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name1-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)cyclooctane-1-carbonitrile
SMILESCC1=C(C)C(=O)N(C2(C#N)CCCCCCC2)C1=O
InChIInChI=1S/C15H20N2O2/c1-11-12(2)14(19)17(13(11)18)15(10-16)8-6-4-3-5-7-9-15/h3-9H2,1-2H3
InChIKeyZHKHAIYJDMQIQF-UHFFFAOYSA-N
XLogP2.70
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.70
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-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)cyclooctane-1-carbonitrile?
The IUPAC name of 1-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)cyclooctane-1-carbonitrile (CID 63267150) is 1-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)cyclooctane-1-carbonitrile.
What is the SMILES notation for 1-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)cyclooctane-1-carbonitrile?
The canonical SMILES for 1-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)cyclooctane-1-carbonitrile is CC1=C(C)C(=O)N(C2(C#N)CCCCCCC2)C1=O.
What is the InChIKey of 1-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)cyclooctane-1-carbonitrile?
The InChIKey is ZHKHAIYJDMQIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-11-12(2)14(19)17(13(11)18)15(10-16)8-6-4-3-5-7-9-15/h3-9H2,1-2H3.
What are the key properties of 1-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)cyclooctane-1-carbonitrile?
1-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)cyclooctane-1-carbonitrile has a molecular weight of 260.34 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)cyclooctane-1-carbonitrile is sourced from PubChem (CID 63267150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).