3-(3-iodophenyl)butan-2-one

C10H11IO — CID 72942997

IUPAC3-(3-iodophenyl)butan-2-one
SMILESCC(=O)C(C)c1cccc(I)c1
InChIInChI=1S/C10H11IO/c1-7(8(2)12)9-4-3-5-10(11)6-9/h3-7H,1-2H3
InChIKeyBPNFNDJSIQXTOR-UHFFFAOYSA-N
MW274.10 g/mol
LogP2.98
Rot. Bonds2

About 3-(3-iodophenyl)butan-2-one

3-(3-iodophenyl)butan-2-one (PubChem CID 72942997) has the molecular formula C10H11IO and a molecular weight of 274.10 g/mol. Its IUPAC name is 3-(3-iodophenyl)butan-2-one.

Molecular Properties

Compound Name3-(3-iodophenyl)butan-2-one
PubChem CID72942997
Molecular FormulaC10H11IO
Molecular Weight274.10 g/mol
Exact Mass273.99
IUPAC Name3-(3-iodophenyl)butan-2-one
SMILESCC(=O)C(C)c1cccc(I)c1
InChIInChI=1S/C10H11IO/c1-7(8(2)12)9-4-3-5-10(11)6-9/h3-7H,1-2H3
InChIKeyBPNFNDJSIQXTOR-UHFFFAOYSA-N
XLogP2.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.10
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

bis(3-phenylbutan-2-one);2-phenylpropanoic acid
CID 143307414
1-(difluoromethyl)-3-iodobenzene
CID 46311736
[3-(3-oxobutan-2-yl)phenyl] methanesulfonate
CID 23034348
3-(4-phenylphenyl)butan-2-one
CID 66468835
diethyl 2-(3-iodophenyl)propanedioate
CID 135193492
methyl 2-chloro-2-(3-iodophenyl)acetate
CID 126977832
(3S)-3-(4-chlorophenyl)butan-2-one
CID 94841773
3-(4-chlorophenyl)butan-2-one
CID 21269944
(3R)-3-(4-chlorophenyl)butan-2-one
CID 90139633
2-[3-(difluoromethyl)phenyl]propanoic acid
CID 84669259
(3S)-3-(3-penta-1,2,4-trien-3-ylphenyl)butan-2-one
CID 170405645
2-phenylpropanoic acid;hydrate
CID 139796091

Frequently Asked Questions

What is the IUPAC name of 3-(3-iodophenyl)butan-2-one?
The IUPAC name of 3-(3-iodophenyl)butan-2-one (CID 72942997) is 3-(3-iodophenyl)butan-2-one.
What is the SMILES notation for 3-(3-iodophenyl)butan-2-one?
The canonical SMILES for 3-(3-iodophenyl)butan-2-one is CC(=O)C(C)c1cccc(I)c1.
What is the InChIKey of 3-(3-iodophenyl)butan-2-one?
The InChIKey is BPNFNDJSIQXTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11IO/c1-7(8(2)12)9-4-3-5-10(11)6-9/h3-7H,1-2H3.
What are the key properties of 3-(3-iodophenyl)butan-2-one?
3-(3-iodophenyl)butan-2-one has a molecular weight of 274.10 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-iodophenyl)butan-2-one is sourced from PubChem (CID 72942997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).