(2Z)-3-(4-chlorophenyl)-3-oxo-2-pyrrolidin-2-ylidenepropanenitrile;(2Z)-3-(4-chlorophenyl)-2-pyrrolidin-2-ylidene-3-sulfanylidenepropanenitrile

C26H22Cl2N4OS — CID 161249954

IUPAC(2Z)-3-(4-chlorophenyl)-3-oxo-2-pyrrolidin-2-ylidenepropanenitrile;(2Z)-3-(4-chlorophenyl)-2-pyrrolidin-2-ylidene-3-sulfanylidenepropanenitrile
SMILESN#C/C(C(=O)c1ccc(Cl)cc1)=C1\CCCN1.N#C/C(C(=S)c1ccc(Cl)cc1)=C1\CCCN1
InChIInChI=1S/C13H11ClN2O.C13H11ClN2S/c2*14-10-5-3-9(4-6-10)13(17)11(8-15)12-2-1-7-16-12/h2*3-6,16H,1-2,7H2/b2*12-11-
InChIKeyVBDGZNADGCVKQO-ZVMXUFIRSA-N
MW509.46 g/mol
LogP5.90
Rot. Bonds4

About (2Z)-3-(4-chlorophenyl)-3-oxo-2-pyrrolidin-2-ylidenepropanenitrile;(2Z)-3-(4-chlorophenyl)-2-pyrrolidin-2-ylidene-3-sulfanylidenepropanenitrile

(2Z)-3-(4-chlorophenyl)-3-oxo-2-pyrrolidin-2-ylidenepropanenitrile;(2Z)-3-(4-chlorophenyl)-2-pyrrolidin-2-ylidene-3-sulfanylidenepropanenitrile (PubChem CID 161249954) has the molecular formula C26H22Cl2N4OS and a molecular weight of 509.46 g/mol. Its IUPAC name is (2Z)-3-(4-chlorophenyl)-3-oxo-2-pyrrolidin-2-ylidenepropanenitrile;(2Z)-3-(4-chlorophenyl)-2-pyrrolidin-2-ylidene-3-sulfanylidenepropanenitrile.

Molecular Properties

Compound Name(2Z)-3-(4-chlorophenyl)-3-oxo-2-pyrrolidin-2-ylidenepropanenitrile;(2Z)-3-(4-chlorophenyl)-2-pyrrolidin-2-ylidene-3-sulfanylidenepropanenitrile
PubChem CID161249954
Molecular FormulaC26H22Cl2N4OS
Molecular Weight509.46 g/mol
Exact Mass508.09
IUPAC Name(2Z)-3-(4-chlorophenyl)-3-oxo-2-pyrrolidin-2-ylidenepropanenitrile;(2Z)-3-(4-chlorophenyl)-2-pyrrolidin-2-ylidene-3-sulfanylidenepropanenitrile
SMILESN#C/C(C(=O)c1ccc(Cl)cc1)=C1\CCCN1.N#C/C(C(=S)c1ccc(Cl)cc1)=C1\CCCN1
InChIInChI=1S/C13H11ClN2O.C13H11ClN2S/c2*14-10-5-3-9(4-6-10)13(17)11(8-15)12-2-1-7-16-12/h2*3-6,16H,1-2,7H2/b2*12-11-
InChIKeyVBDGZNADGCVKQO-ZVMXUFIRSA-N
XLogP5.90
TPSA88.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.46
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-3-(4-chlorophenyl)-3-oxo-2-pyrrolidin-2-ylidenepropanenitrile;(2Z)-3-(4-chlorophenyl)-2-pyrrolidin-2-ylidene-3-sulfanylidenepropanenitrile?
The IUPAC name of (2Z)-3-(4-chlorophenyl)-3-oxo-2-pyrrolidin-2-ylidenepropanenitrile;(2Z)-3-(4-chlorophenyl)-2-pyrrolidin-2-ylidene-3-sulfanylidenepropanenitrile (CID 161249954) is (2Z)-3-(4-chlorophenyl)-3-oxo-2-pyrrolidin-2-ylidenepropanenitrile;(2Z)-3-(4-chlorophenyl)-2-pyrrolidin-2-ylidene-3-sulfanylidenepropanenitrile.
What is the SMILES notation for (2Z)-3-(4-chlorophenyl)-3-oxo-2-pyrrolidin-2-ylidenepropanenitrile;(2Z)-3-(4-chlorophenyl)-2-pyrrolidin-2-ylidene-3-sulfanylidenepropanenitrile?
The canonical SMILES for (2Z)-3-(4-chlorophenyl)-3-oxo-2-pyrrolidin-2-ylidenepropanenitrile;(2Z)-3-(4-chlorophenyl)-2-pyrrolidin-2-ylidene-3-sulfanylidenepropanenitrile is N#C/C(C(=O)c1ccc(Cl)cc1)=C1\CCCN1.N#C/C(C(=S)c1ccc(Cl)cc1)=C1\CCCN1.
What is the InChIKey of (2Z)-3-(4-chlorophenyl)-3-oxo-2-pyrrolidin-2-ylidenepropanenitrile;(2Z)-3-(4-chlorophenyl)-2-pyrrolidin-2-ylidene-3-sulfanylidenepropanenitrile?
The InChIKey is VBDGZNADGCVKQO-ZVMXUFIRSA-N. The full InChI is InChI=1S/C13H11ClN2O.C13H11ClN2S/c2*14-10-5-3-9(4-6-10)13(17)11(8-15)12-2-1-7-16-12/h2*3-6,16H,1-2,7H2/b2*12-11-.
What are the key properties of (2Z)-3-(4-chlorophenyl)-3-oxo-2-pyrrolidin-2-ylidenepropanenitrile;(2Z)-3-(4-chlorophenyl)-2-pyrrolidin-2-ylidene-3-sulfanylidenepropanenitrile?
(2Z)-3-(4-chlorophenyl)-3-oxo-2-pyrrolidin-2-ylidenepropanenitrile;(2Z)-3-(4-chlorophenyl)-2-pyrrolidin-2-ylidene-3-sulfanylidenepropanenitrile has a molecular weight of 509.46 g/mol, XLogP of 5.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-(4-chlorophenyl)-3-oxo-2-pyrrolidin-2-ylidenepropanenitrile;(2Z)-3-(4-chlorophenyl)-2-pyrrolidin-2-ylidene-3-sulfanylidenepropanenitrile is sourced from PubChem (CID 161249954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).