(E)-3-(2-chlorophenyl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one

C13H10ClNO — CID 6020016

IUPAC(E)-3-(2-chlorophenyl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1Cl)c1ccc[nH]1
InChIInChI=1S/C13H10ClNO/c14-11-5-2-1-4-10(11)7-8-13(16)12-6-3-9-15-12/h1-9,15H/b8-7+
InChIKeyXSOAGLJGAHVYSG-BQYQJAHWSA-N
MW231.68 g/mol
LogP3.56
Rot. Bonds3

About (E)-3-(2-chlorophenyl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one

(E)-3-(2-chlorophenyl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one (PubChem CID 6020016) has the molecular formula C13H10ClNO and a molecular weight of 231.68 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one
PubChem CID6020016
Molecular FormulaC13H10ClNO
Molecular Weight231.68 g/mol
Exact Mass231.05
IUPAC Name(E)-3-(2-chlorophenyl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1Cl)c1ccc[nH]1
InChIInChI=1S/C13H10ClNO/c14-11-5-2-1-4-10(11)7-8-13(16)12-6-3-9-15-12/h1-9,15H/b8-7+
InChIKeyXSOAGLJGAHVYSG-BQYQJAHWSA-N
XLogP3.56
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.68
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2-chlorophenyl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one (CID 6020016) is (E)-3-(2-chlorophenyl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-chlorophenyl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one is O=C(/C=C/c1ccccc1Cl)c1ccc[nH]1.
What is the InChIKey of (E)-3-(2-chlorophenyl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one?
The InChIKey is XSOAGLJGAHVYSG-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H10ClNO/c14-11-5-2-1-4-10(11)7-8-13(16)12-6-3-9-15-12/h1-9,15H/b8-7+.
What are the key properties of (E)-3-(2-chlorophenyl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one?
(E)-3-(2-chlorophenyl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one has a molecular weight of 231.68 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one is sourced from PubChem (CID 6020016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).