3-chloro-1-phenylprop-2-yn-1-one

C9H5ClO — CID 15335754

IUPAC3-chloro-1-phenylprop-2-yn-1-one
SMILESO=C(C#CCl)c1ccccc1
InChIInChI=1S/C9H5ClO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5H
InChIKeyROEAABFCLNMSBO-UHFFFAOYSA-N
MW164.59 g/mol
LogP2.07
Rot. Bonds1

About 3-chloro-1-phenylprop-2-yn-1-one

3-chloro-1-phenylprop-2-yn-1-one (PubChem CID 15335754) has the molecular formula C9H5ClO and a molecular weight of 164.59 g/mol. Its IUPAC name is 3-chloro-1-phenylprop-2-yn-1-one.

Molecular Properties

Compound Name3-chloro-1-phenylprop-2-yn-1-one
PubChem CID15335754
Molecular FormulaC9H5ClO
Molecular Weight164.59 g/mol
Exact Mass164.00
IUPAC Name3-chloro-1-phenylprop-2-yn-1-one
SMILESO=C(C#CCl)c1ccccc1
InChIInChI=1S/C9H5ClO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5H
InChIKeyROEAABFCLNMSBO-UHFFFAOYSA-N
XLogP2.07
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.59
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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3-(4-hydroxyphenyl)-1-phenylprop-2-yn-1-one
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4-fluoro-1-phenylpent-2-yn-1-one
CID 73407849
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4-tert-butyl-4-hydroxy-5,5-dimethyl-1-phenylhex-2-yn-1-one
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3-(2-fluorophenyl)-1-phenylprop-2-yn-1-one
CID 134860458
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CID 141241869
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-phenylprop-2-yn-1-one?
The IUPAC name of 3-chloro-1-phenylprop-2-yn-1-one (CID 15335754) is 3-chloro-1-phenylprop-2-yn-1-one.
What is the SMILES notation for 3-chloro-1-phenylprop-2-yn-1-one?
The canonical SMILES for 3-chloro-1-phenylprop-2-yn-1-one is O=C(C#CCl)c1ccccc1.
What is the InChIKey of 3-chloro-1-phenylprop-2-yn-1-one?
The InChIKey is ROEAABFCLNMSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5H.
What are the key properties of 3-chloro-1-phenylprop-2-yn-1-one?
3-chloro-1-phenylprop-2-yn-1-one has a molecular weight of 164.59 g/mol, XLogP of 2.07, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-phenylprop-2-yn-1-one is sourced from PubChem (CID 15335754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).