1-(2,5-dichlorophenyl)hex-4-yn-1-one

C12H10Cl2O — CID 115801520

IUPAC1-(2,5-dichlorophenyl)hex-4-yn-1-one
SMILESCC#CCCC(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C12H10Cl2O/c1-2-3-4-5-12(15)10-8-9(13)6-7-11(10)14/h6-8H,4-5H2,1H3
InChIKeyZQFBTMIFCQKDST-UHFFFAOYSA-N
MW241.12 g/mol
LogP3.98
Rot. Bonds3

About 1-(2,5-dichlorophenyl)hex-4-yn-1-one

1-(2,5-dichlorophenyl)hex-4-yn-1-one (PubChem CID 115801520) has the molecular formula C12H10Cl2O and a molecular weight of 241.12 g/mol. Its IUPAC name is 1-(2,5-dichlorophenyl)hex-4-yn-1-one.

Molecular Properties

Compound Name1-(2,5-dichlorophenyl)hex-4-yn-1-one
PubChem CID115801520
Molecular FormulaC12H10Cl2O
Molecular Weight241.12 g/mol
Exact Mass240.01
IUPAC Name1-(2,5-dichlorophenyl)hex-4-yn-1-one
SMILESCC#CCCC(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C12H10Cl2O/c1-2-3-4-5-12(15)10-8-9(13)6-7-11(10)14/h6-8H,4-5H2,1H3
InChIKeyZQFBTMIFCQKDST-UHFFFAOYSA-N
XLogP3.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.12
LogP ≤ 53.98
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

1-(2-chloro-4-fluorophenyl)hex-4-yn-1-one
CID 104803171
1-(2,5-dichlorothiophen-3-yl)hex-4-yn-1-one
CID 107967789
1-(2,5-dichlorophenyl)-3-methylsulfonylpropan-1-one
CID 114969573
1-(2,5-dichlorophenyl)-3-(dimethylamino)propan-1-one;hydrochloride
CID 127255589
1-(4-bromo-2-fluorophenyl)hex-4-yn-1-one
CID 114905936
1-(5-chloro-2-methylphenyl)pent-3-yn-1-one
CID 114964909
4-amino-1-(2,5-dichlorophenyl)pentan-1-one
CID 116571674
1-(2,5-dichlorophenyl)butane-1,3-dione
CID 43089597
7-amino-1-(2,5-dichlorophenyl)heptan-1-one
CID 116551494
1-(2,5-dichlorophenyl)-4-methoxy-4-methylpentan-1-one
CID 103024686
4-(2,4-dichlorophenyl)-4-oxobutanenitrile
CID 43608235
1-(5-bromo-2-methylphenyl)hex-4-yn-1-one
CID 115801638

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichlorophenyl)hex-4-yn-1-one?
The IUPAC name of 1-(2,5-dichlorophenyl)hex-4-yn-1-one (CID 115801520) is 1-(2,5-dichlorophenyl)hex-4-yn-1-one.
What is the SMILES notation for 1-(2,5-dichlorophenyl)hex-4-yn-1-one?
The canonical SMILES for 1-(2,5-dichlorophenyl)hex-4-yn-1-one is CC#CCCC(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of 1-(2,5-dichlorophenyl)hex-4-yn-1-one?
The InChIKey is ZQFBTMIFCQKDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2O/c1-2-3-4-5-12(15)10-8-9(13)6-7-11(10)14/h6-8H,4-5H2,1H3.
What are the key properties of 1-(2,5-dichlorophenyl)hex-4-yn-1-one?
1-(2,5-dichlorophenyl)hex-4-yn-1-one has a molecular weight of 241.12 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichlorophenyl)hex-4-yn-1-one is sourced from PubChem (CID 115801520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).