(2E)-3-(3,5-dichlorophenyl)-3-oxo-2-pyrrolidin-2-ylidenepropanenitrile

C13H10Cl2N2O — CID 125467142

IUPAC(2E)-3-(3,5-dichlorophenyl)-3-oxo-2-pyrrolidin-2-ylidenepropanenitrile
SMILESN#C/C(C(=O)c1cc(Cl)cc(Cl)c1)=C1/CCCN1
InChIInChI=1S/C13H10Cl2N2O/c14-9-4-8(5-10(15)6-9)13(18)11(7-16)12-2-1-3-17-12/h4-6,17H,1-3H2/b12-11+
InChIKeyJSOITQCDXKFYRK-VAWYXSNFSA-N
MW281.14 g/mol
LogP3.34
Rot. Bonds2

About (2E)-3-(3,5-dichlorophenyl)-3-oxo-2-pyrrolidin-2-ylidenepropanenitrile

(2E)-3-(3,5-dichlorophenyl)-3-oxo-2-pyrrolidin-2-ylidenepropanenitrile (PubChem CID 125467142) has the molecular formula C13H10Cl2N2O and a molecular weight of 281.14 g/mol. Its IUPAC name is (2E)-3-(3,5-dichlorophenyl)-3-oxo-2-pyrrolidin-2-ylidenepropanenitrile.

Molecular Properties

Compound Name(2E)-3-(3,5-dichlorophenyl)-3-oxo-2-pyrrolidin-2-ylidenepropanenitrile
PubChem CID125467142
Molecular FormulaC13H10Cl2N2O
Molecular Weight281.14 g/mol
Exact Mass280.02
IUPAC Name(2E)-3-(3,5-dichlorophenyl)-3-oxo-2-pyrrolidin-2-ylidenepropanenitrile
SMILESN#C/C(C(=O)c1cc(Cl)cc(Cl)c1)=C1/CCCN1
InChIInChI=1S/C13H10Cl2N2O/c14-9-4-8(5-10(15)6-9)13(18)11(7-16)12-2-1-3-17-12/h4-6,17H,1-3H2/b12-11+
InChIKeyJSOITQCDXKFYRK-VAWYXSNFSA-N
XLogP3.34
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.14
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-3-(3,5-dichlorophenyl)-3-oxo-2-pyrrolidin-2-ylidenepropanenitrile?
The IUPAC name of (2E)-3-(3,5-dichlorophenyl)-3-oxo-2-pyrrolidin-2-ylidenepropanenitrile (CID 125467142) is (2E)-3-(3,5-dichlorophenyl)-3-oxo-2-pyrrolidin-2-ylidenepropanenitrile.
What is the SMILES notation for (2E)-3-(3,5-dichlorophenyl)-3-oxo-2-pyrrolidin-2-ylidenepropanenitrile?
The canonical SMILES for (2E)-3-(3,5-dichlorophenyl)-3-oxo-2-pyrrolidin-2-ylidenepropanenitrile is N#C/C(C(=O)c1cc(Cl)cc(Cl)c1)=C1/CCCN1.
What is the InChIKey of (2E)-3-(3,5-dichlorophenyl)-3-oxo-2-pyrrolidin-2-ylidenepropanenitrile?
The InChIKey is JSOITQCDXKFYRK-VAWYXSNFSA-N. The full InChI is InChI=1S/C13H10Cl2N2O/c14-9-4-8(5-10(15)6-9)13(18)11(7-16)12-2-1-3-17-12/h4-6,17H,1-3H2/b12-11+.
What are the key properties of (2E)-3-(3,5-dichlorophenyl)-3-oxo-2-pyrrolidin-2-ylidenepropanenitrile?
(2E)-3-(3,5-dichlorophenyl)-3-oxo-2-pyrrolidin-2-ylidenepropanenitrile has a molecular weight of 281.14 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-(3,5-dichlorophenyl)-3-oxo-2-pyrrolidin-2-ylidenepropanenitrile is sourced from PubChem (CID 125467142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).