3-[1-(4-chlorophenyl)-3-methyl-2,4-dioxopyrrolidin-3-yl]propanenitrile

C14H13ClN2O2 — CID 166447568

IUPAC3-[1-(4-chlorophenyl)-3-methyl-2,4-dioxopyrrolidin-3-yl]propanenitrile
SMILESCC1(CCC#N)C(=O)CN(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C14H13ClN2O2/c1-14(7-2-8-16)12(18)9-17(13(14)19)11-5-3-10(15)4-6-11/h3-6H,2,7,9H2,1H3
InChIKeyYMPHSDQXUNVYAC-UHFFFAOYSA-N
MW276.72 g/mol
LogP2.57
Rot. Bonds3

About 3-[1-(4-chlorophenyl)-3-methyl-2,4-dioxopyrrolidin-3-yl]propanenitrile

3-[1-(4-chlorophenyl)-3-methyl-2,4-dioxopyrrolidin-3-yl]propanenitrile (PubChem CID 166447568) has the molecular formula C14H13ClN2O2 and a molecular weight of 276.72 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)-3-methyl-2,4-dioxopyrrolidin-3-yl]propanenitrile.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)-3-methyl-2,4-dioxopyrrolidin-3-yl]propanenitrile
PubChem CID166447568
Molecular FormulaC14H13ClN2O2
Molecular Weight276.72 g/mol
Exact Mass276.07
IUPAC Name3-[1-(4-chlorophenyl)-3-methyl-2,4-dioxopyrrolidin-3-yl]propanenitrile
SMILESCC1(CCC#N)C(=O)CN(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C14H13ClN2O2/c1-14(7-2-8-16)12(18)9-17(13(14)19)11-5-3-10(15)4-6-11/h3-6H,2,7,9H2,1H3
InChIKeyYMPHSDQXUNVYAC-UHFFFAOYSA-N
XLogP2.57
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.72
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorophenyl)-3-methyl-2,4-dioxopyrrolidin-3-yl]propanenitrile?
The IUPAC name of 3-[1-(4-chlorophenyl)-3-methyl-2,4-dioxopyrrolidin-3-yl]propanenitrile (CID 166447568) is 3-[1-(4-chlorophenyl)-3-methyl-2,4-dioxopyrrolidin-3-yl]propanenitrile.
What is the SMILES notation for 3-[1-(4-chlorophenyl)-3-methyl-2,4-dioxopyrrolidin-3-yl]propanenitrile?
The canonical SMILES for 3-[1-(4-chlorophenyl)-3-methyl-2,4-dioxopyrrolidin-3-yl]propanenitrile is CC1(CCC#N)C(=O)CN(c2ccc(Cl)cc2)C1=O.
What is the InChIKey of 3-[1-(4-chlorophenyl)-3-methyl-2,4-dioxopyrrolidin-3-yl]propanenitrile?
The InChIKey is YMPHSDQXUNVYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2/c1-14(7-2-8-16)12(18)9-17(13(14)19)11-5-3-10(15)4-6-11/h3-6H,2,7,9H2,1H3.
What are the key properties of 3-[1-(4-chlorophenyl)-3-methyl-2,4-dioxopyrrolidin-3-yl]propanenitrile?
3-[1-(4-chlorophenyl)-3-methyl-2,4-dioxopyrrolidin-3-yl]propanenitrile has a molecular weight of 276.72 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenyl)-3-methyl-2,4-dioxopyrrolidin-3-yl]propanenitrile is sourced from PubChem (CID 166447568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).