1-(2,5-dichlorophenyl)-3-hydroxyprop-2-en-1-one

C9H6Cl2O2 — CID 23719435

IUPAC1-(2,5-dichlorophenyl)-3-hydroxyprop-2-en-1-one
SMILESO=C(C=CO)c1cc(Cl)ccc1Cl
InChIInChI=1S/C9H6Cl2O2/c10-6-1-2-8(11)7(5-6)9(13)3-4-12/h1-5,12H
InChIKeyYCHLPJLNRQNFRU-UHFFFAOYSA-N
MW217.05 g/mol
LogP3.25
Rot. Bonds2

About 1-(2,5-dichlorophenyl)-3-hydroxyprop-2-en-1-one

1-(2,5-dichlorophenyl)-3-hydroxyprop-2-en-1-one (PubChem CID 23719435) has the molecular formula C9H6Cl2O2 and a molecular weight of 217.05 g/mol. Its IUPAC name is 1-(2,5-dichlorophenyl)-3-hydroxyprop-2-en-1-one.

Molecular Properties

Compound Name1-(2,5-dichlorophenyl)-3-hydroxyprop-2-en-1-one
PubChem CID23719435
Molecular FormulaC9H6Cl2O2
Molecular Weight217.05 g/mol
Exact Mass215.97
IUPAC Name1-(2,5-dichlorophenyl)-3-hydroxyprop-2-en-1-one
SMILESO=C(C=CO)c1cc(Cl)ccc1Cl
InChIInChI=1S/C9H6Cl2O2/c10-6-1-2-8(11)7(5-6)9(13)3-4-12/h1-5,12H
InChIKeyYCHLPJLNRQNFRU-UHFFFAOYSA-N
XLogP3.25
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.05
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(2,5-dichlorophenyl)-3-(2,6-dichlorophenyl)prop-2-en-1-one
CID 7947589
(E)-3-(2-chlorophenyl)-1-(2,5-dichlorophenyl)prop-2-en-1-one
CID 7947559
1-(2,5-dichlorophenyl)-3-ethoxyprop-2-en-1-one
CID 76951460
(E)-1-(2,5-dichlorophenyl)-3-(2-fluorophenyl)prop-2-en-1-one
CID 7947579
(Z)-3-(3-chloroanilino)-1-(2,5-dichlorophenyl)prop-2-en-1-one
CID 18531911
1-(2,5-dichlorophenyl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 78574904
1-(2,5-dichlorophenyl)-3-(4-ethylphenyl)prop-2-en-1-one
CID 78574913
1-(2,5-dichlorophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 78574899
1-(2,5-dichlorophenyl)ethanone;ethane
CID 145081107
sodium (E)-3-(2,4-dichlorophenyl)-3-oxoprop-1-en-1-olate
CID 23701005
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-(2,5-dichlorophenyl)prop-2-en-1-one
CID 8858293
1-(2,4-dichlorophenyl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one
CID 3396457

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichlorophenyl)-3-hydroxyprop-2-en-1-one?
The IUPAC name of 1-(2,5-dichlorophenyl)-3-hydroxyprop-2-en-1-one (CID 23719435) is 1-(2,5-dichlorophenyl)-3-hydroxyprop-2-en-1-one.
What is the SMILES notation for 1-(2,5-dichlorophenyl)-3-hydroxyprop-2-en-1-one?
The canonical SMILES for 1-(2,5-dichlorophenyl)-3-hydroxyprop-2-en-1-one is O=C(C=CO)c1cc(Cl)ccc1Cl.
What is the InChIKey of 1-(2,5-dichlorophenyl)-3-hydroxyprop-2-en-1-one?
The InChIKey is YCHLPJLNRQNFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2O2/c10-6-1-2-8(11)7(5-6)9(13)3-4-12/h1-5,12H.
What are the key properties of 1-(2,5-dichlorophenyl)-3-hydroxyprop-2-en-1-one?
1-(2,5-dichlorophenyl)-3-hydroxyprop-2-en-1-one has a molecular weight of 217.05 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichlorophenyl)-3-hydroxyprop-2-en-1-one is sourced from PubChem (CID 23719435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).