1-(2,6-dichlorophenyl)pent-4-yn-1-one

C11H8Cl2O — CID 114972777

IUPAC1-(2,6-dichlorophenyl)pent-4-yn-1-one
SMILESC#CCCC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C11H8Cl2O/c1-2-3-7-10(14)11-8(12)5-4-6-9(11)13/h1,4-6H,3,7H2
InChIKeyHIOWBNFKZFTRSI-UHFFFAOYSA-N
MW227.09 g/mol
LogP3.59
Rot. Bonds3

About 1-(2,6-dichlorophenyl)pent-4-yn-1-one

1-(2,6-dichlorophenyl)pent-4-yn-1-one (PubChem CID 114972777) has the molecular formula C11H8Cl2O and a molecular weight of 227.09 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)pent-4-yn-1-one.

Molecular Properties

Compound Name1-(2,6-dichlorophenyl)pent-4-yn-1-one
PubChem CID114972777
Molecular FormulaC11H8Cl2O
Molecular Weight227.09 g/mol
Exact Mass226.00
IUPAC Name1-(2,6-dichlorophenyl)pent-4-yn-1-one
SMILESC#CCCC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C11H8Cl2O/c1-2-3-7-10(14)11-8(12)5-4-6-9(11)13/h1,4-6H,3,7H2
InChIKeyHIOWBNFKZFTRSI-UHFFFAOYSA-N
XLogP3.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.09
LogP ≤ 53.59
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-chlorophenyl)pent-4-yn-1-one
CID 63656903
1-(2,6-dichlorophenyl)pentan-1-one
CID 83950203
6-bromo-1-(2,6-dichlorophenyl)hexan-1-one
CID 146009476
lithium [5-(2,6-dichlorophenyl)-5-oxopentyl]phosphanide
CID 141023129
1-(2,6-dichlorophenyl)heptan-1-one
CID 114966663
1-(3-bromo-4-chlorophenyl)pent-4-yn-1-one
CID 115565804
1-(2-chloro-6-hydroxyphenyl)butan-1-one
CID 130034391
1-(2,6-dichlorophenyl)-3-(1,3-dioxan-2-yl)propan-1-one
CID 24727960
1-(3,5-dichloro-2-pyridinyl)pent-4-yn-1-one
CID 79786948
1-(2-amino-6-chlorophenyl)-3-chloropropan-1-one
CID 118852598
1-(3-chlorophenyl)hex-5-yn-2-one
CID 63656882
2,6-dichlorobenzamide;hydrochloride
CID 172775002

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichlorophenyl)pent-4-yn-1-one?
The IUPAC name of 1-(2,6-dichlorophenyl)pent-4-yn-1-one (CID 114972777) is 1-(2,6-dichlorophenyl)pent-4-yn-1-one.
What is the SMILES notation for 1-(2,6-dichlorophenyl)pent-4-yn-1-one?
The canonical SMILES for 1-(2,6-dichlorophenyl)pent-4-yn-1-one is C#CCCC(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of 1-(2,6-dichlorophenyl)pent-4-yn-1-one?
The InChIKey is HIOWBNFKZFTRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2O/c1-2-3-7-10(14)11-8(12)5-4-6-9(11)13/h1,4-6H,3,7H2.
What are the key properties of 1-(2,6-dichlorophenyl)pent-4-yn-1-one?
1-(2,6-dichlorophenyl)pent-4-yn-1-one has a molecular weight of 227.09 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichlorophenyl)pent-4-yn-1-one is sourced from PubChem (CID 114972777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).