1-(4-cyanophenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carbonitrile

C14H13N3O — CID 117023215

IUPAC1-(4-cyanophenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carbonitrile
SMILESCC1(C)C(C#N)CC(=O)N1c1ccc(C#N)cc1
InChIInChI=1S/C14H13N3O/c1-14(2)11(9-16)7-13(18)17(14)12-5-3-10(8-15)4-6-12/h3-6,11H,7H2,1-2H3
InChIKeyWMVCLSNZZCRRCS-UHFFFAOYSA-N
MW239.28 g/mol
LogP2.21
Rot. Bonds1

About 1-(4-cyanophenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carbonitrile

1-(4-cyanophenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carbonitrile (PubChem CID 117023215) has the molecular formula C14H13N3O and a molecular weight of 239.28 g/mol. Its IUPAC name is 1-(4-cyanophenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name1-(4-cyanophenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carbonitrile
PubChem CID117023215
Molecular FormulaC14H13N3O
Molecular Weight239.28 g/mol
Exact Mass239.11
IUPAC Name1-(4-cyanophenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carbonitrile
SMILESCC1(C)C(C#N)CC(=O)N1c1ccc(C#N)cc1
InChIInChI=1S/C14H13N3O/c1-14(2)11(9-16)7-13(18)17(14)12-5-3-10(8-15)4-6-12/h3-6,11H,7H2,1-2H3
InChIKeyWMVCLSNZZCRRCS-UHFFFAOYSA-N
XLogP2.21
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanophenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carbonitrile?
The IUPAC name of 1-(4-cyanophenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carbonitrile (CID 117023215) is 1-(4-cyanophenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carbonitrile.
What is the SMILES notation for 1-(4-cyanophenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carbonitrile?
The canonical SMILES for 1-(4-cyanophenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carbonitrile is CC1(C)C(C#N)CC(=O)N1c1ccc(C#N)cc1.
What is the InChIKey of 1-(4-cyanophenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carbonitrile?
The InChIKey is WMVCLSNZZCRRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O/c1-14(2)11(9-16)7-13(18)17(14)12-5-3-10(8-15)4-6-12/h3-6,11H,7H2,1-2H3.
What are the key properties of 1-(4-cyanophenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carbonitrile?
1-(4-cyanophenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carbonitrile has a molecular weight of 239.28 g/mol, XLogP of 2.21, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanophenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carbonitrile is sourced from PubChem (CID 117023215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).