1-(3,4-dichlorophenyl)propan-1-one

C9H8Cl2O — CID 599598

IUPAC1-(3,4-dichlorophenyl)propan-1-one
SMILESCCC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C9H8Cl2O/c1-2-9(12)6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3
InChIKeyFKGDMSJKLIQBQS-UHFFFAOYSA-N
MW203.07 g/mol
LogP3.59
Rot. Bonds2

About 1-(3,4-dichlorophenyl)propan-1-one

1-(3,4-dichlorophenyl)propan-1-one (PubChem CID 599598) has the molecular formula C9H8Cl2O and a molecular weight of 203.07 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)propan-1-one.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)propan-1-one
PubChem CID599598
Molecular FormulaC9H8Cl2O
Molecular Weight203.07 g/mol
Exact Mass202.00
IUPAC Name1-(3,4-dichlorophenyl)propan-1-one
SMILESCCC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C9H8Cl2O/c1-2-9(12)6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3
InChIKeyFKGDMSJKLIQBQS-UHFFFAOYSA-N
XLogP3.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.07
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)propan-1-one?
The IUPAC name of 1-(3,4-dichlorophenyl)propan-1-one (CID 599598) is 1-(3,4-dichlorophenyl)propan-1-one.
What is the SMILES notation for 1-(3,4-dichlorophenyl)propan-1-one?
The canonical SMILES for 1-(3,4-dichlorophenyl)propan-1-one is CCC(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)propan-1-one?
The InChIKey is FKGDMSJKLIQBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2O/c1-2-9(12)6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3.
What are the key properties of 1-(3,4-dichlorophenyl)propan-1-one?
1-(3,4-dichlorophenyl)propan-1-one has a molecular weight of 203.07 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)propan-1-one is sourced from PubChem (CID 599598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).