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

C14H18N2O2 — CID 61124730

IUPAC4-ethyl-1-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carbonitrile
SMILESCCC1CCC(C#N)(N2C(=O)C=C(C)C2=O)CC1
InChIInChI=1S/C14H18N2O2/c1-3-11-4-6-14(9-15,7-5-11)16-12(17)8-10(2)13(16)18/h8,11H,3-7H2,1-2H3
InChIKeyGPLXIQNYBARVCB-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.16
Rot. Bonds2

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

4-ethyl-1-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carbonitrile (PubChem CID 61124730) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 4-ethyl-1-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-ethyl-1-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carbonitrile
PubChem CID61124730
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name4-ethyl-1-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carbonitrile
SMILESCCC1CCC(C#N)(N2C(=O)C=C(C)C2=O)CC1
InChIInChI=1S/C14H18N2O2/c1-3-11-4-6-14(9-15,7-5-11)16-12(17)8-10(2)13(16)18/h8,11H,3-7H2,1-2H3
InChIKeyGPLXIQNYBARVCB-UHFFFAOYSA-N
XLogP2.16
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.16
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-ethyl-1-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carbonitrile?
The IUPAC name of 4-ethyl-1-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carbonitrile (CID 61124730) is 4-ethyl-1-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-ethyl-1-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carbonitrile?
The canonical SMILES for 4-ethyl-1-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carbonitrile is CCC1CCC(C#N)(N2C(=O)C=C(C)C2=O)CC1.
What is the InChIKey of 4-ethyl-1-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carbonitrile?
The InChIKey is GPLXIQNYBARVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-3-11-4-6-14(9-15,7-5-11)16-12(17)8-10(2)13(16)18/h8,11H,3-7H2,1-2H3.
What are the key properties of 4-ethyl-1-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carbonitrile?
4-ethyl-1-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carbonitrile has a molecular weight of 246.31 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-(3-methyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 61124730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).