(Z)-3-(1-benzoylpyrrol-2-yl)-2-(4-chlorophenyl)prop-2-enenitrile

C20H13ClN2O — CID 11588016

IUPAC(Z)-3-(1-benzoylpyrrol-2-yl)-2-(4-chlorophenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1cccn1C(=O)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H13ClN2O/c21-18-10-8-15(9-11-18)17(14-22)13-19-7-4-12-23(19)20(24)16-5-2-1-3-6-16/h1-13H/b17-13+
InChIKeyVHARCXQIJUVZPJ-GHRIWEEISA-N
MW332.79 g/mol
LogP4.89
Rot. Bonds3

About (Z)-3-(1-benzoylpyrrol-2-yl)-2-(4-chlorophenyl)prop-2-enenitrile

(Z)-3-(1-benzoylpyrrol-2-yl)-2-(4-chlorophenyl)prop-2-enenitrile (PubChem CID 11588016) has the molecular formula C20H13ClN2O and a molecular weight of 332.79 g/mol. Its IUPAC name is (Z)-3-(1-benzoylpyrrol-2-yl)-2-(4-chlorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(1-benzoylpyrrol-2-yl)-2-(4-chlorophenyl)prop-2-enenitrile
PubChem CID11588016
Molecular FormulaC20H13ClN2O
Molecular Weight332.79 g/mol
Exact Mass332.07
IUPAC Name(Z)-3-(1-benzoylpyrrol-2-yl)-2-(4-chlorophenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1cccn1C(=O)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H13ClN2O/c21-18-10-8-15(9-11-18)17(14-22)13-19-7-4-12-23(19)20(24)16-5-2-1-3-6-16/h1-13H/b17-13+
InChIKeyVHARCXQIJUVZPJ-GHRIWEEISA-N
XLogP4.89
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1-benzoylpyrrol-2-yl)-2-(4-chlorophenyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(1-benzoylpyrrol-2-yl)-2-(4-chlorophenyl)prop-2-enenitrile (CID 11588016) is (Z)-3-(1-benzoylpyrrol-2-yl)-2-(4-chlorophenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(1-benzoylpyrrol-2-yl)-2-(4-chlorophenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(1-benzoylpyrrol-2-yl)-2-(4-chlorophenyl)prop-2-enenitrile is N#C/C(=C\c1cccn1C(=O)c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of (Z)-3-(1-benzoylpyrrol-2-yl)-2-(4-chlorophenyl)prop-2-enenitrile?
The InChIKey is VHARCXQIJUVZPJ-GHRIWEEISA-N. The full InChI is InChI=1S/C20H13ClN2O/c21-18-10-8-15(9-11-18)17(14-22)13-19-7-4-12-23(19)20(24)16-5-2-1-3-6-16/h1-13H/b17-13+.
What are the key properties of (Z)-3-(1-benzoylpyrrol-2-yl)-2-(4-chlorophenyl)prop-2-enenitrile?
(Z)-3-(1-benzoylpyrrol-2-yl)-2-(4-chlorophenyl)prop-2-enenitrile has a molecular weight of 332.79 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1-benzoylpyrrol-2-yl)-2-(4-chlorophenyl)prop-2-enenitrile is sourced from PubChem (CID 11588016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).