1-[3-(2-iodopropanoyl)phenyl]-2,2-dimethylpropan-1-one

C14H17IO2 — CID 138721644

IUPAC1-[3-(2-iodopropanoyl)phenyl]-2,2-dimethylpropan-1-one
SMILESCC(I)C(=O)c1cccc(C(=O)C(C)(C)C)c1
InChIInChI=1S/C14H17IO2/c1-9(15)12(16)10-6-5-7-11(8-10)13(17)14(2,3)4/h5-9H,1-4H3
InChIKeyZZSBGLIVBIIAFA-UHFFFAOYSA-N
MW344.19 g/mol
LogP3.92
Rot. Bonds3

About 1-[3-(2-iodopropanoyl)phenyl]-2,2-dimethylpropan-1-one

1-[3-(2-iodopropanoyl)phenyl]-2,2-dimethylpropan-1-one (PubChem CID 138721644) has the molecular formula C14H17IO2 and a molecular weight of 344.19 g/mol. Its IUPAC name is 1-[3-(2-iodopropanoyl)phenyl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[3-(2-iodopropanoyl)phenyl]-2,2-dimethylpropan-1-one
PubChem CID138721644
Molecular FormulaC14H17IO2
Molecular Weight344.19 g/mol
Exact Mass344.03
IUPAC Name1-[3-(2-iodopropanoyl)phenyl]-2,2-dimethylpropan-1-one
SMILESCC(I)C(=O)c1cccc(C(=O)C(C)(C)C)c1
InChIInChI=1S/C14H17IO2/c1-9(15)12(16)10-6-5-7-11(8-10)13(17)14(2,3)4/h5-9H,1-4H3
InChIKeyZZSBGLIVBIIAFA-UHFFFAOYSA-N
XLogP3.92
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.19
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-1-[6-(2-methylpropanoyl)naphthalen-2-yl]propan-1-one
CID 144517477
3-(2,2-dimethylpropanoyl)benzenesulfonamide
CID 58728640
[amino-[3-(2,2-dimethylpropanoyl)phenyl]methylidene]-[amino(methyl)amino]azanium
CID 157122902
1-[3-[(dimethylamino)methyl]phenyl]-2,2-dimethylpropan-1-one
CID 58256831
2,2-dimethyl-1-phenylpropan-1-one;1-(4-fluorophenyl)-2,2-dimethylpropan-1-one
CID 158594816
benzene-1,3-dicarboxylic acid;2-hydroperoxy-2-methylpropane
CID 158865175
ethane;1-(3-iodophenyl)-2-methylpropan-1-one
CID 91347191
2,2-dimethyl-1-[3-(5-methylfuran-2-yl)phenyl]propan-1-one
CID 121354882
1-[3-(2-chlorocyclobutyl)phenyl]-2,2-dimethylpropan-1-one
CID 141461272
(2R)-2-amino-1-(3-chlorophenyl)propan-1-one
CID 58665961
2-amino-1-(3-hydroxyphenyl)propan-1-one;hydrochloride
CID 22601034
2,2-dimethyl-1-[3-(1H-pyrazol-4-yl)phenyl]propan-1-one
CID 121354891

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-iodopropanoyl)phenyl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[3-(2-iodopropanoyl)phenyl]-2,2-dimethylpropan-1-one (CID 138721644) is 1-[3-(2-iodopropanoyl)phenyl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[3-(2-iodopropanoyl)phenyl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[3-(2-iodopropanoyl)phenyl]-2,2-dimethylpropan-1-one is CC(I)C(=O)c1cccc(C(=O)C(C)(C)C)c1.
What is the InChIKey of 1-[3-(2-iodopropanoyl)phenyl]-2,2-dimethylpropan-1-one?
The InChIKey is ZZSBGLIVBIIAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17IO2/c1-9(15)12(16)10-6-5-7-11(8-10)13(17)14(2,3)4/h5-9H,1-4H3.
What are the key properties of 1-[3-(2-iodopropanoyl)phenyl]-2,2-dimethylpropan-1-one?
1-[3-(2-iodopropanoyl)phenyl]-2,2-dimethylpropan-1-one has a molecular weight of 344.19 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-iodopropanoyl)phenyl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 138721644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).