(2Z)-3-(2-chlorophenyl)-3-oxo-2-pyrrolidin-2-ylidenepropanenitrile

C13H11ClN2O — CID 59079490

IUPAC(2Z)-3-(2-chlorophenyl)-3-oxo-2-pyrrolidin-2-ylidenepropanenitrile
SMILESN#C/C(C(=O)c1ccccc1Cl)=C1\CCCN1
InChIInChI=1S/C13H11ClN2O/c14-11-5-2-1-4-9(11)13(17)10(8-15)12-6-3-7-16-12/h1-2,4-5,16H,3,6-7H2/b12-10-
InChIKeyWRVDNSWCMQBZMQ-BENRWUELSA-N
MW246.70 g/mol
LogP2.68
Rot. Bonds2

About (2Z)-3-(2-chlorophenyl)-3-oxo-2-pyrrolidin-2-ylidenepropanenitrile

(2Z)-3-(2-chlorophenyl)-3-oxo-2-pyrrolidin-2-ylidenepropanenitrile (PubChem CID 59079490) has the molecular formula C13H11ClN2O and a molecular weight of 246.70 g/mol. Its IUPAC name is (2Z)-3-(2-chlorophenyl)-3-oxo-2-pyrrolidin-2-ylidenepropanenitrile.

Molecular Properties

Compound Name(2Z)-3-(2-chlorophenyl)-3-oxo-2-pyrrolidin-2-ylidenepropanenitrile
PubChem CID59079490
Molecular FormulaC13H11ClN2O
Molecular Weight246.70 g/mol
Exact Mass246.06
IUPAC Name(2Z)-3-(2-chlorophenyl)-3-oxo-2-pyrrolidin-2-ylidenepropanenitrile
SMILESN#C/C(C(=O)c1ccccc1Cl)=C1\CCCN1
InChIInChI=1S/C13H11ClN2O/c14-11-5-2-1-4-9(11)13(17)10(8-15)12-6-3-7-16-12/h1-2,4-5,16H,3,6-7H2/b12-10-
InChIKeyWRVDNSWCMQBZMQ-BENRWUELSA-N
XLogP2.68
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.70
LogP ≤ 52.68
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 (2Z)-3-(2-chlorophenyl)-3-oxo-2-pyrrolidin-2-ylidenepropanenitrile?
The IUPAC name of (2Z)-3-(2-chlorophenyl)-3-oxo-2-pyrrolidin-2-ylidenepropanenitrile (CID 59079490) is (2Z)-3-(2-chlorophenyl)-3-oxo-2-pyrrolidin-2-ylidenepropanenitrile.
What is the SMILES notation for (2Z)-3-(2-chlorophenyl)-3-oxo-2-pyrrolidin-2-ylidenepropanenitrile?
The canonical SMILES for (2Z)-3-(2-chlorophenyl)-3-oxo-2-pyrrolidin-2-ylidenepropanenitrile is N#C/C(C(=O)c1ccccc1Cl)=C1\CCCN1.
What is the InChIKey of (2Z)-3-(2-chlorophenyl)-3-oxo-2-pyrrolidin-2-ylidenepropanenitrile?
The InChIKey is WRVDNSWCMQBZMQ-BENRWUELSA-N. The full InChI is InChI=1S/C13H11ClN2O/c14-11-5-2-1-4-9(11)13(17)10(8-15)12-6-3-7-16-12/h1-2,4-5,16H,3,6-7H2/b12-10-.
What are the key properties of (2Z)-3-(2-chlorophenyl)-3-oxo-2-pyrrolidin-2-ylidenepropanenitrile?
(2Z)-3-(2-chlorophenyl)-3-oxo-2-pyrrolidin-2-ylidenepropanenitrile has a molecular weight of 246.70 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-(2-chlorophenyl)-3-oxo-2-pyrrolidin-2-ylidenepropanenitrile is sourced from PubChem (CID 59079490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).