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

C9H9ClO — CID 587128

IUPAC1-(3-chlorophenyl)propan-1-one
SMILESCCC(=O)c1cccc(Cl)c1
InChIInChI=1S/C9H9ClO/c1-2-9(11)7-4-3-5-8(10)6-7/h3-6H,2H2,1H3
InChIKeyPQWGFUFROKIJBO-UHFFFAOYSA-N
MW168.62 g/mol
LogP2.93
Rot. Bonds2

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

1-(3-chlorophenyl)propan-1-one (PubChem CID 587128) has the molecular formula C9H9ClO and a molecular weight of 168.62 g/mol. Its IUPAC name is 1-(3-chlorophenyl)propan-1-one.

Molecular Properties

Compound Name1-(3-chlorophenyl)propan-1-one
PubChem CID587128
Molecular FormulaC9H9ClO
Molecular Weight168.62 g/mol
Exact Mass168.03
IUPAC Name1-(3-chlorophenyl)propan-1-one
SMILESCCC(=O)c1cccc(Cl)c1
InChIInChI=1S/C9H9ClO/c1-2-9(11)7-4-3-5-8(10)6-7/h3-6H,2H2,1H3
InChIKeyPQWGFUFROKIJBO-UHFFFAOYSA-N
XLogP2.93
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 ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)propan-1-one?
The IUPAC name of 1-(3-chlorophenyl)propan-1-one (CID 587128) is 1-(3-chlorophenyl)propan-1-one.
What is the SMILES notation for 1-(3-chlorophenyl)propan-1-one?
The canonical SMILES for 1-(3-chlorophenyl)propan-1-one is CCC(=O)c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)propan-1-one?
The InChIKey is PQWGFUFROKIJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO/c1-2-9(11)7-4-3-5-8(10)6-7/h3-6H,2H2,1H3.
What are the key properties of 1-(3-chlorophenyl)propan-1-one?
1-(3-chlorophenyl)propan-1-one has a molecular weight of 168.62 g/mol, XLogP of 2.93, 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-1-one is sourced from PubChem (CID 587128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).