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

C13H16N2O2 — CID 55170024

IUPAC1-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carbonitrile
SMILESCC1=C(C)C(=O)N(C2(C#N)CCCCC2)C1=O
InChIInChI=1S/C13H16N2O2/c1-9-10(2)12(17)15(11(9)16)13(8-14)6-4-3-5-7-13/h3-7H2,1-2H3
InChIKeyIGAKTIABKKUFNE-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.92
Rot. Bonds1

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

1-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carbonitrile (PubChem CID 55170024) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 1-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carbonitrile
PubChem CID55170024
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name1-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carbonitrile
SMILESCC1=C(C)C(=O)N(C2(C#N)CCCCC2)C1=O
InChIInChI=1S/C13H16N2O2/c1-9-10(2)12(17)15(11(9)16)13(8-14)6-4-3-5-7-13/h3-7H2,1-2H3
InChIKeyIGAKTIABKKUFNE-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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Related Compounds

4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-1-methylpiperidine-4-carbonitrile
CID 63267149
1-(3-methyl-2,5-dioxopyrrol-1-yl)cycloheptane-1-carbonitrile
CID 61122535
1-(2,7-dioxoazepan-1-yl)cycloheptane-1-carbonitrile
CID 61123539
1-(3,5-dioxomorpholin-4-yl)cyclohexane-1-carbonitrile
CID 61328742
1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)cyclopentane-1-carbonitrile
CID 62932072
1-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)cycloheptane-1-carbonitrile
CID 63303747
1-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)cyclooctane-1-carbonitrile
CID 103551848
1-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)cyclopentane-1-carbonitrile
CID 65298575
1-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)cyclohexane-1-carbonitrile
CID 61121944
1-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)cyclooctane-1-carbonitrile
CID 61133214
1-(4,6-dioxo-7H-furo[3,2-c]pyridin-5-yl)cyclopentane-1-carbonitrile
CID 112749080
1-(1-cyanocyclohexyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691307

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carbonitrile?
The IUPAC name of 1-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carbonitrile (CID 55170024) is 1-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carbonitrile?
The canonical SMILES for 1-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carbonitrile is CC1=C(C)C(=O)N(C2(C#N)CCCCC2)C1=O.
What is the InChIKey of 1-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carbonitrile?
The InChIKey is IGAKTIABKKUFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-9-10(2)12(17)15(11(9)16)13(8-14)6-4-3-5-7-13/h3-7H2,1-2H3.
What are the key properties of 1-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carbonitrile?
1-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)cyclohexane-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-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 55170024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).