ethane;1-(3-iodophenyl)-2-methylpropan-1-one

C12H17IO — CID 91347191

IUPACethane;1-(3-iodophenyl)-2-methylpropan-1-one
SMILESCC.CC(C)C(=O)c1cccc(I)c1
InChIInChI=1S/C10H11IO.C2H6/c1-7(2)10(12)8-4-3-5-9(11)6-8;1-2/h3-7H,1-2H3;1-2H3
InChIKeyDRYAWGOYOZAOET-UHFFFAOYSA-N
MW304.17 g/mol
LogP4.16
Rot. Bonds2

About ethane;1-(3-iodophenyl)-2-methylpropan-1-one

ethane;1-(3-iodophenyl)-2-methylpropan-1-one (PubChem CID 91347191) has the molecular formula C12H17IO and a molecular weight of 304.17 g/mol. Its IUPAC name is ethane;1-(3-iodophenyl)-2-methylpropan-1-one.

Molecular Properties

Compound Nameethane;1-(3-iodophenyl)-2-methylpropan-1-one
PubChem CID91347191
Molecular FormulaC12H17IO
Molecular Weight304.17 g/mol
Exact Mass304.03
IUPAC Nameethane;1-(3-iodophenyl)-2-methylpropan-1-one
SMILESCC.CC(C)C(=O)c1cccc(I)c1
InChIInChI=1S/C10H11IO.C2H6/c1-7(2)10(12)8-4-3-5-9(11)6-8;1-2/h3-7H,1-2H3;1-2H3
InChIKeyDRYAWGOYOZAOET-UHFFFAOYSA-N
XLogP4.16
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.17
LogP ≤ 54.16
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

1-(3-iodophenyl)-3-methylbutan-1-one
CID 114962386
1-(3-iodophenyl)-2-[4-[2-(3-iodophenyl)-2-oxoacetyl]phenyl]ethane-1,2-dione
CID 2850310
N-[(2S)-1-hydroxybutan-2-yl]-3-iodobenzamide
CID 104981700
1-(3-iodophenyl)-5-methylhexan-1-one
CID 115795463
N-[(2S)-1-amino-1-oxopropan-2-yl]-3-iodobenzamide
CID 130166251
N'-amino-3-(2-methylpropanoyl)benzenecarboximidamide
CID 142910757
1-(3-chlorophenyl)ethanone;1-(3-chlorophenyl)-2-methylpropan-1-one
CID 157068093
(3-iodophenyl) (2R)-2-hydroxypropanoate
CID 130670103
1-[3-(difluoromethoxy)phenyl]-2-methylpropan-1-one
CID 59682159
3-iodo-N-[1-(methylamino)-1-oxopropan-2-yl]benzamide
CID 47315731
3-iodo-N-pentan-2-ylbenzamide
CID 2886291
N-but-3-yn-2-yl-3-iodobenzamide
CID 114389760

Frequently Asked Questions

What is the IUPAC name of ethane;1-(3-iodophenyl)-2-methylpropan-1-one?
The IUPAC name of ethane;1-(3-iodophenyl)-2-methylpropan-1-one (CID 91347191) is ethane;1-(3-iodophenyl)-2-methylpropan-1-one.
What is the SMILES notation for ethane;1-(3-iodophenyl)-2-methylpropan-1-one?
The canonical SMILES for ethane;1-(3-iodophenyl)-2-methylpropan-1-one is CC.CC(C)C(=O)c1cccc(I)c1.
What is the InChIKey of ethane;1-(3-iodophenyl)-2-methylpropan-1-one?
The InChIKey is DRYAWGOYOZAOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11IO.C2H6/c1-7(2)10(12)8-4-3-5-9(11)6-8;1-2/h3-7H,1-2H3;1-2H3.
What are the key properties of ethane;1-(3-iodophenyl)-2-methylpropan-1-one?
ethane;1-(3-iodophenyl)-2-methylpropan-1-one has a molecular weight of 304.17 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(3-iodophenyl)-2-methylpropan-1-one is sourced from PubChem (CID 91347191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).