1-(2,4-dichlorocyclopenta-1,4-dien-1-yl)ethanone

C7H6Cl2O — CID 16639344

IUPAC1-(2,4-dichlorocyclopenta-1,4-dien-1-yl)ethanone
SMILESCC(=O)C1=C(Cl)CC(Cl)=C1
InChIInChI=1S/C7H6Cl2O/c1-4(10)6-2-5(8)3-7(6)9/h2H,3H2,1H3
InChIKeyQAUYGSPRQSXVHY-UHFFFAOYSA-N
MW177.03 g/mol
LogP2.59
Rot. Bonds1

About 1-(2,4-dichlorocyclopenta-1,4-dien-1-yl)ethanone

1-(2,4-dichlorocyclopenta-1,4-dien-1-yl)ethanone (PubChem CID 16639344) has the molecular formula C7H6Cl2O and a molecular weight of 177.03 g/mol. Its IUPAC name is 1-(2,4-dichlorocyclopenta-1,4-dien-1-yl)ethanone.

Molecular Properties

Compound Name1-(2,4-dichlorocyclopenta-1,4-dien-1-yl)ethanone
PubChem CID16639344
Molecular FormulaC7H6Cl2O
Molecular Weight177.03 g/mol
Exact Mass175.98
IUPAC Name1-(2,4-dichlorocyclopenta-1,4-dien-1-yl)ethanone
SMILESCC(=O)C1=C(Cl)CC(Cl)=C1
InChIInChI=1S/C7H6Cl2O/c1-4(10)6-2-5(8)3-7(6)9/h2H,3H2,1H3
InChIKeyQAUYGSPRQSXVHY-UHFFFAOYSA-N
XLogP2.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.03
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorocyclopenta-1,4-dien-1-yl)ethanone?
The IUPAC name of 1-(2,4-dichlorocyclopenta-1,4-dien-1-yl)ethanone (CID 16639344) is 1-(2,4-dichlorocyclopenta-1,4-dien-1-yl)ethanone.
What is the SMILES notation for 1-(2,4-dichlorocyclopenta-1,4-dien-1-yl)ethanone?
The canonical SMILES for 1-(2,4-dichlorocyclopenta-1,4-dien-1-yl)ethanone is CC(=O)C1=C(Cl)CC(Cl)=C1.
What is the InChIKey of 1-(2,4-dichlorocyclopenta-1,4-dien-1-yl)ethanone?
The InChIKey is QAUYGSPRQSXVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6Cl2O/c1-4(10)6-2-5(8)3-7(6)9/h2H,3H2,1H3.
What are the key properties of 1-(2,4-dichlorocyclopenta-1,4-dien-1-yl)ethanone?
1-(2,4-dichlorocyclopenta-1,4-dien-1-yl)ethanone has a molecular weight of 177.03 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorocyclopenta-1,4-dien-1-yl)ethanone is sourced from PubChem (CID 16639344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).