(E)-3-(3-chlorophenyl)-1-pyrrol-1-ylprop-2-en-1-one

C13H10ClNO — CID 102332499

IUPAC(E)-3-(3-chlorophenyl)-1-pyrrol-1-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccc(Cl)c1)n1cccc1
InChIInChI=1S/C13H10ClNO/c14-12-5-3-4-11(10-12)6-7-13(16)15-8-1-2-9-15/h1-10H/b7-6+
InChIKeyIZJIWFDKNQVQNI-VOTSOKGWSA-N
MW231.68 g/mol
LogP3.50
Rot. Bonds2

About (E)-3-(3-chlorophenyl)-1-pyrrol-1-ylprop-2-en-1-one

(E)-3-(3-chlorophenyl)-1-pyrrol-1-ylprop-2-en-1-one (PubChem CID 102332499) has the molecular formula C13H10ClNO and a molecular weight of 231.68 g/mol. Its IUPAC name is (E)-3-(3-chlorophenyl)-1-pyrrol-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-chlorophenyl)-1-pyrrol-1-ylprop-2-en-1-one
PubChem CID102332499
Molecular FormulaC13H10ClNO
Molecular Weight231.68 g/mol
Exact Mass231.05
IUPAC Name(E)-3-(3-chlorophenyl)-1-pyrrol-1-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccc(Cl)c1)n1cccc1
InChIInChI=1S/C13H10ClNO/c14-12-5-3-4-11(10-12)6-7-13(16)15-8-1-2-9-15/h1-10H/b7-6+
InChIKeyIZJIWFDKNQVQNI-VOTSOKGWSA-N
XLogP3.50
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.68
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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(E)-3-(3-chlorophenyl)-1-[(2S,5R)-4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
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3-(3-chlorophenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
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(E)-3-(3-chlorophenyl)-1-(1-methylpyrrol-2-yl)prop-2-en-1-one
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3-(3-chlorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 4657044
(E)-N-chloro-3-(3-chlorophenyl)prop-2-enehydrazide
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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chlorophenyl)-1-pyrrol-1-ylprop-2-en-1-one?
The IUPAC name of (E)-3-(3-chlorophenyl)-1-pyrrol-1-ylprop-2-en-1-one (CID 102332499) is (E)-3-(3-chlorophenyl)-1-pyrrol-1-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-chlorophenyl)-1-pyrrol-1-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-(3-chlorophenyl)-1-pyrrol-1-ylprop-2-en-1-one is O=C(/C=C/c1cccc(Cl)c1)n1cccc1.
What is the InChIKey of (E)-3-(3-chlorophenyl)-1-pyrrol-1-ylprop-2-en-1-one?
The InChIKey is IZJIWFDKNQVQNI-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H10ClNO/c14-12-5-3-4-11(10-12)6-7-13(16)15-8-1-2-9-15/h1-10H/b7-6+.
What are the key properties of (E)-3-(3-chlorophenyl)-1-pyrrol-1-ylprop-2-en-1-one?
(E)-3-(3-chlorophenyl)-1-pyrrol-1-ylprop-2-en-1-one has a molecular weight of 231.68 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chlorophenyl)-1-pyrrol-1-ylprop-2-en-1-one is sourced from PubChem (CID 102332499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).