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

C13H16N2O2 — CID 61123335

IUPAC4-methyl-1-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carbonitrile
SMILESCC1=CC(=O)N(C2(C#N)CCC(C)CC2)C1=O
InChIInChI=1S/C13H16N2O2/c1-9-3-5-13(8-14,6-4-9)15-11(16)7-10(2)12(15)17/h7,9H,3-6H2,1-2H3
InChIKeyIGHJBEHPWHRQCQ-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.77
Rot. Bonds1

About 4-methyl-1-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carbonitrile

4-methyl-1-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carbonitrile (PubChem CID 61123335) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 4-methyl-1-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-methyl-1-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carbonitrile
PubChem CID61123335
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name4-methyl-1-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carbonitrile
SMILESCC1=CC(=O)N(C2(C#N)CCC(C)CC2)C1=O
InChIInChI=1S/C13H16N2O2/c1-9-3-5-13(8-14,6-4-9)15-11(16)7-10(2)12(15)17/h7,9H,3-6H2,1-2H3
InChIKeyIGHJBEHPWHRQCQ-UHFFFAOYSA-N
XLogP1.77
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 ≤ 51.77
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 4-methyl-1-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carbonitrile?
The IUPAC name of 4-methyl-1-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carbonitrile (CID 61123335) is 4-methyl-1-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-methyl-1-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carbonitrile?
The canonical SMILES for 4-methyl-1-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carbonitrile is CC1=CC(=O)N(C2(C#N)CCC(C)CC2)C1=O.
What is the InChIKey of 4-methyl-1-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carbonitrile?
The InChIKey is IGHJBEHPWHRQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-9-3-5-13(8-14,6-4-9)15-11(16)7-10(2)12(15)17/h7,9H,3-6H2,1-2H3.
What are the key properties of 4-methyl-1-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carbonitrile?
4-methyl-1-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carbonitrile has a molecular weight of 232.28 g/mol, XLogP of 1.77, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 61123335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).