1-(4-ethenyl-2-oxopyrrolidin-1-yl)cyclohexane-1-carbonitrile

C13H18N2O — CID 168685153

IUPAC1-(4-ethenyl-2-oxopyrrolidin-1-yl)cyclohexane-1-carbonitrile
SMILESC=CC1CC(=O)N(C2(C#N)CCCCC2)C1
InChIInChI=1S/C13H18N2O/c1-2-11-8-12(16)15(9-11)13(10-14)6-4-3-5-7-13/h2,11H,1,3-9H2
InChIKeyHPBCQOWWKJDIDM-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.25
Rot. Bonds2

About 1-(4-ethenyl-2-oxopyrrolidin-1-yl)cyclohexane-1-carbonitrile

1-(4-ethenyl-2-oxopyrrolidin-1-yl)cyclohexane-1-carbonitrile (PubChem CID 168685153) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 1-(4-ethenyl-2-oxopyrrolidin-1-yl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(4-ethenyl-2-oxopyrrolidin-1-yl)cyclohexane-1-carbonitrile
PubChem CID168685153
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name1-(4-ethenyl-2-oxopyrrolidin-1-yl)cyclohexane-1-carbonitrile
SMILESC=CC1CC(=O)N(C2(C#N)CCCCC2)C1
InChIInChI=1S/C13H18N2O/c1-2-11-8-12(16)15(9-11)13(10-14)6-4-3-5-7-13/h2,11H,1,3-9H2
InChIKeyHPBCQOWWKJDIDM-UHFFFAOYSA-N
XLogP2.25
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethenyl-2-oxopyrrolidin-1-yl)cyclohexane-1-carbonitrile?
The IUPAC name of 1-(4-ethenyl-2-oxopyrrolidin-1-yl)cyclohexane-1-carbonitrile (CID 168685153) is 1-(4-ethenyl-2-oxopyrrolidin-1-yl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(4-ethenyl-2-oxopyrrolidin-1-yl)cyclohexane-1-carbonitrile?
The canonical SMILES for 1-(4-ethenyl-2-oxopyrrolidin-1-yl)cyclohexane-1-carbonitrile is C=CC1CC(=O)N(C2(C#N)CCCCC2)C1.
What is the InChIKey of 1-(4-ethenyl-2-oxopyrrolidin-1-yl)cyclohexane-1-carbonitrile?
The InChIKey is HPBCQOWWKJDIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-2-11-8-12(16)15(9-11)13(10-14)6-4-3-5-7-13/h2,11H,1,3-9H2.
What are the key properties of 1-(4-ethenyl-2-oxopyrrolidin-1-yl)cyclohexane-1-carbonitrile?
1-(4-ethenyl-2-oxopyrrolidin-1-yl)cyclohexane-1-carbonitrile has a molecular weight of 218.30 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethenyl-2-oxopyrrolidin-1-yl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 168685153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).