1-(3-chlorophenyl)propan-2-one

C9H9ClO — CID 2734097

IUPAC1-(3-chlorophenyl)propan-2-one
SMILESCC(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C9H9ClO/c1-7(11)5-8-3-2-4-9(10)6-8/h2-4,6H,5H2,1H3
InChIKeyVCNYPJMEQHTAHS-UHFFFAOYSA-N
MW168.62 g/mol
LogP2.47
Rot. Bonds2

About 1-(3-chlorophenyl)propan-2-one

1-(3-chlorophenyl)propan-2-one (PubChem CID 2734097) has the molecular formula C9H9ClO and a molecular weight of 168.62 g/mol. Its IUPAC name is 1-(3-chlorophenyl)propan-2-one.

Molecular Properties

Compound Name1-(3-chlorophenyl)propan-2-one
PubChem CID2734097
Molecular FormulaC9H9ClO
Molecular Weight168.62 g/mol
Exact Mass168.03
IUPAC Name1-(3-chlorophenyl)propan-2-one
SMILESCC(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C9H9ClO/c1-7(11)5-8-3-2-4-9(10)6-8/h2-4,6H,5H2,1H3
InChIKeyVCNYPJMEQHTAHS-UHFFFAOYSA-N
XLogP2.47
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.62
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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(E)-1-(3-chlorophenyl)pent-3-en-2-one
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1-(3-phosphanylphenyl)propan-2-one
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5-(3-chlorophenyl)-4-methylpentan-2-one
CID 64721392
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1-[3-[(3-chlorophenyl)methyl]phenyl]ethanone
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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)propan-2-one?
The IUPAC name of 1-(3-chlorophenyl)propan-2-one (CID 2734097) is 1-(3-chlorophenyl)propan-2-one.
What is the SMILES notation for 1-(3-chlorophenyl)propan-2-one?
The canonical SMILES for 1-(3-chlorophenyl)propan-2-one is CC(=O)Cc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)propan-2-one?
The InChIKey is VCNYPJMEQHTAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO/c1-7(11)5-8-3-2-4-9(10)6-8/h2-4,6H,5H2,1H3.
What are the key properties of 1-(3-chlorophenyl)propan-2-one?
1-(3-chlorophenyl)propan-2-one has a molecular weight of 168.62 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)propan-2-one is sourced from PubChem (CID 2734097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).