2-chloro-4-(5-ethyl-3,3-dimethyl-2,4-dioxopyrrolidin-1-yl)benzonitrile

C15H15ClN2O2 — CID 59557016

IUPAC2-chloro-4-(5-ethyl-3,3-dimethyl-2,4-dioxopyrrolidin-1-yl)benzonitrile
SMILESCCC1C(=O)C(C)(C)C(=O)N1c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C15H15ClN2O2/c1-4-12-13(19)15(2,3)14(20)18(12)10-6-5-9(8-17)11(16)7-10/h5-7,12H,4H2,1-3H3
InChIKeyXGIPXGQLFDAGPK-UHFFFAOYSA-N
MW290.75 g/mol
LogP2.93
Rot. Bonds2

About 2-chloro-4-(5-ethyl-3,3-dimethyl-2,4-dioxopyrrolidin-1-yl)benzonitrile

2-chloro-4-(5-ethyl-3,3-dimethyl-2,4-dioxopyrrolidin-1-yl)benzonitrile (PubChem CID 59557016) has the molecular formula C15H15ClN2O2 and a molecular weight of 290.75 g/mol. Its IUPAC name is 2-chloro-4-(5-ethyl-3,3-dimethyl-2,4-dioxopyrrolidin-1-yl)benzonitrile.

Molecular Properties

Compound Name2-chloro-4-(5-ethyl-3,3-dimethyl-2,4-dioxopyrrolidin-1-yl)benzonitrile
PubChem CID59557016
Molecular FormulaC15H15ClN2O2
Molecular Weight290.75 g/mol
Exact Mass290.08
IUPAC Name2-chloro-4-(5-ethyl-3,3-dimethyl-2,4-dioxopyrrolidin-1-yl)benzonitrile
SMILESCCC1C(=O)C(C)(C)C(=O)N1c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C15H15ClN2O2/c1-4-12-13(19)15(2,3)14(20)18(12)10-6-5-9(8-17)11(16)7-10/h5-7,12H,4H2,1-3H3
InChIKeyXGIPXGQLFDAGPK-UHFFFAOYSA-N
XLogP2.93
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.75
LogP ≤ 52.93
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 2-chloro-4-(5-ethyl-3,3-dimethyl-2,4-dioxopyrrolidin-1-yl)benzonitrile?
The IUPAC name of 2-chloro-4-(5-ethyl-3,3-dimethyl-2,4-dioxopyrrolidin-1-yl)benzonitrile (CID 59557016) is 2-chloro-4-(5-ethyl-3,3-dimethyl-2,4-dioxopyrrolidin-1-yl)benzonitrile.
What is the SMILES notation for 2-chloro-4-(5-ethyl-3,3-dimethyl-2,4-dioxopyrrolidin-1-yl)benzonitrile?
The canonical SMILES for 2-chloro-4-(5-ethyl-3,3-dimethyl-2,4-dioxopyrrolidin-1-yl)benzonitrile is CCC1C(=O)C(C)(C)C(=O)N1c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-(5-ethyl-3,3-dimethyl-2,4-dioxopyrrolidin-1-yl)benzonitrile?
The InChIKey is XGIPXGQLFDAGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O2/c1-4-12-13(19)15(2,3)14(20)18(12)10-6-5-9(8-17)11(16)7-10/h5-7,12H,4H2,1-3H3.
What are the key properties of 2-chloro-4-(5-ethyl-3,3-dimethyl-2,4-dioxopyrrolidin-1-yl)benzonitrile?
2-chloro-4-(5-ethyl-3,3-dimethyl-2,4-dioxopyrrolidin-1-yl)benzonitrile has a molecular weight of 290.75 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(5-ethyl-3,3-dimethyl-2,4-dioxopyrrolidin-1-yl)benzonitrile is sourced from PubChem (CID 59557016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).