3-iodo-1-phenylhexan-2-one

C12H15IO — CID 10990286

IUPAC3-iodo-1-phenylhexan-2-one
SMILESCCCC(I)C(=O)Cc1ccccc1
InChIInChI=1S/C12H15IO/c1-2-6-11(13)12(14)9-10-7-4-3-5-8-10/h3-5,7-8,11H,2,6,9H2,1H3
InChIKeyFOXVBPNLZZTQSG-UHFFFAOYSA-N
MW302.15 g/mol
LogP3.40
Rot. Bonds5

About 3-iodo-1-phenylhexan-2-one

3-iodo-1-phenylhexan-2-one (PubChem CID 10990286) has the molecular formula C12H15IO and a molecular weight of 302.15 g/mol. Its IUPAC name is 3-iodo-1-phenylhexan-2-one.

Molecular Properties

Compound Name3-iodo-1-phenylhexan-2-one
PubChem CID10990286
Molecular FormulaC12H15IO
Molecular Weight302.15 g/mol
Exact Mass302.02
IUPAC Name3-iodo-1-phenylhexan-2-one
SMILESCCCC(I)C(=O)Cc1ccccc1
InChIInChI=1S/C12H15IO/c1-2-6-11(13)12(14)9-10-7-4-3-5-8-10/h3-5,7-8,11H,2,6,9H2,1H3
InChIKeyFOXVBPNLZZTQSG-UHFFFAOYSA-N
XLogP3.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.15
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-1-phenyloctan-2-one
CID 14645308
ethyl 3-oxo-4-phenyl-2-(2-phenylethyl)butanoate
CID 139793390
3-nonyl-1-phenylpentane-2,4-dione
CID 70400980
N-hexan-3-yl-2-phenylacetamide
CID 129166933
2-hydroxy-3-oxo-4-phenylbutanoic acid
CID 151330520
N-(1-aminopentan-2-yl)-2-phenylacetamide
CID 65191478
1-pentan-2-yloxy-3-phenylpropan-2-one
CID 102982877
3-(methylamino)-1-phenylbutan-2-one
CID 116564854
1-(4-iodophenyl)-3-methylhexan-2-one
CID 114974127
3-ethoxy-1-phenylpentan-2-one
CID 116707454
(4R)-4-[(2-methyl-3-oxo-4-phenylbutyl)amino]-1-phenylheptan-2-one
CID 118493255
2-phenyl-N-[1-[(2-phenylacetyl)amino]pentyl]acetamide
CID 71451972

Frequently Asked Questions

What is the IUPAC name of 3-iodo-1-phenylhexan-2-one?
The IUPAC name of 3-iodo-1-phenylhexan-2-one (CID 10990286) is 3-iodo-1-phenylhexan-2-one.
What is the SMILES notation for 3-iodo-1-phenylhexan-2-one?
The canonical SMILES for 3-iodo-1-phenylhexan-2-one is CCCC(I)C(=O)Cc1ccccc1.
What is the InChIKey of 3-iodo-1-phenylhexan-2-one?
The InChIKey is FOXVBPNLZZTQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15IO/c1-2-6-11(13)12(14)9-10-7-4-3-5-8-10/h3-5,7-8,11H,2,6,9H2,1H3.
What are the key properties of 3-iodo-1-phenylhexan-2-one?
3-iodo-1-phenylhexan-2-one has a molecular weight of 302.15 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-1-phenylhexan-2-one is sourced from PubChem (CID 10990286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).