1-(2,3-diiodophenyl)propan-2-one

C9H8I2O — CID 118847001

IUPAC1-(2,3-diiodophenyl)propan-2-one
SMILESCC(=O)Cc1cccc(I)c1I
InChIInChI=1S/C9H8I2O/c1-6(12)5-7-3-2-4-8(10)9(7)11/h2-4H,5H2,1H3
InChIKeyPBJHSDDYSYXBPA-UHFFFAOYSA-N
MW385.97 g/mol
LogP3.03
Rot. Bonds2

About 1-(2,3-diiodophenyl)propan-2-one

1-(2,3-diiodophenyl)propan-2-one (PubChem CID 118847001) has the molecular formula C9H8I2O and a molecular weight of 385.97 g/mol. Its IUPAC name is 1-(2,3-diiodophenyl)propan-2-one.

Molecular Properties

Compound Name1-(2,3-diiodophenyl)propan-2-one
PubChem CID118847001
Molecular FormulaC9H8I2O
Molecular Weight385.97 g/mol
Exact Mass385.87
IUPAC Name1-(2,3-diiodophenyl)propan-2-one
SMILESCC(=O)Cc1cccc(I)c1I
InChIInChI=1S/C9H8I2O/c1-6(12)5-7-3-2-4-8(10)9(7)11/h2-4H,5H2,1H3
InChIKeyPBJHSDDYSYXBPA-UHFFFAOYSA-N
XLogP3.03
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.97
LogP ≤ 53.03
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-ethyl-2-iodophenyl)propan-2-one
CID 118824514
2-(2,3-diiodophenyl)ethanol
CID 155025803
acetic acid;1,3-diethyl-2-iodobenzene
CID 175748733
2-[2-methyl-3-(2-oxopropyl)phenyl]acetic acid
CID 134620938
1-[2-(methoxymethyl)phenyl]propan-2-one
CID 83874886
1-(3-bromo-2-methylphenyl)propan-2-one
CID 83709858
1-(5-methylnaphthalen-1-yl)propan-2-one
CID 59096635
1-(2-chloro-3-methylphenyl)propan-2-one
CID 67126230
1-[3-(hydroxymethyl)-2-sulfanylphenyl]propan-2-one
CID 130870445
2-[2-(2-oxopropyl)phenyl]acetamide
CID 174561343
1,2,3-triiodobenzene
CID 139071365
1,3-diethyl-2-iodobenzene
CID 18690512

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-diiodophenyl)propan-2-one?
The IUPAC name of 1-(2,3-diiodophenyl)propan-2-one (CID 118847001) is 1-(2,3-diiodophenyl)propan-2-one.
What is the SMILES notation for 1-(2,3-diiodophenyl)propan-2-one?
The canonical SMILES for 1-(2,3-diiodophenyl)propan-2-one is CC(=O)Cc1cccc(I)c1I.
What is the InChIKey of 1-(2,3-diiodophenyl)propan-2-one?
The InChIKey is PBJHSDDYSYXBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8I2O/c1-6(12)5-7-3-2-4-8(10)9(7)11/h2-4H,5H2,1H3.
What are the key properties of 1-(2,3-diiodophenyl)propan-2-one?
1-(2,3-diiodophenyl)propan-2-one has a molecular weight of 385.97 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-diiodophenyl)propan-2-one is sourced from PubChem (CID 118847001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).