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

C14H18N2O2 — CID 61134216

IUPAC1-(3-methyl-2,5-dioxopyrrol-1-yl)cyclooctane-1-carbonitrile
SMILESCC1=CC(=O)N(C2(C#N)CCCCCCC2)C1=O
InChIInChI=1S/C14H18N2O2/c1-11-9-12(17)16(13(11)18)14(10-15)7-5-3-2-4-6-8-14/h9H,2-8H2,1H3
InChIKeyHKWHWLPTFZHYRU-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.31
Rot. Bonds1

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

1-(3-methyl-2,5-dioxopyrrol-1-yl)cyclooctane-1-carbonitrile (PubChem CID 61134216) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 1-(3-methyl-2,5-dioxopyrrol-1-yl)cyclooctane-1-carbonitrile.

Molecular Properties

Compound Name1-(3-methyl-2,5-dioxopyrrol-1-yl)cyclooctane-1-carbonitrile
PubChem CID61134216
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name1-(3-methyl-2,5-dioxopyrrol-1-yl)cyclooctane-1-carbonitrile
SMILESCC1=CC(=O)N(C2(C#N)CCCCCCC2)C1=O
InChIInChI=1S/C14H18N2O2/c1-11-9-12(17)16(13(11)18)14(10-15)7-5-3-2-4-6-8-14/h9H,2-8H2,1H3
InChIKeyHKWHWLPTFZHYRU-UHFFFAOYSA-N
XLogP2.31
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.31
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-methyl-2,5-dioxopyrrol-1-yl)cyclooctane-1-carbonitrile?
The IUPAC name of 1-(3-methyl-2,5-dioxopyrrol-1-yl)cyclooctane-1-carbonitrile (CID 61134216) is 1-(3-methyl-2,5-dioxopyrrol-1-yl)cyclooctane-1-carbonitrile.
What is the SMILES notation for 1-(3-methyl-2,5-dioxopyrrol-1-yl)cyclooctane-1-carbonitrile?
The canonical SMILES for 1-(3-methyl-2,5-dioxopyrrol-1-yl)cyclooctane-1-carbonitrile is CC1=CC(=O)N(C2(C#N)CCCCCCC2)C1=O.
What is the InChIKey of 1-(3-methyl-2,5-dioxopyrrol-1-yl)cyclooctane-1-carbonitrile?
The InChIKey is HKWHWLPTFZHYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-11-9-12(17)16(13(11)18)14(10-15)7-5-3-2-4-6-8-14/h9H,2-8H2,1H3.
What are the key properties of 1-(3-methyl-2,5-dioxopyrrol-1-yl)cyclooctane-1-carbonitrile?
1-(3-methyl-2,5-dioxopyrrol-1-yl)cyclooctane-1-carbonitrile has a molecular weight of 246.31 g/mol, XLogP of 2.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-2,5-dioxopyrrol-1-yl)cyclooctane-1-carbonitrile is sourced from PubChem (CID 61134216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).