1-(4-iodophenyl)butane-1,2-dione

C10H9IO2 — CID 69189379

IUPAC1-(4-iodophenyl)butane-1,2-dione
SMILESCCC(=O)C(=O)c1ccc(I)cc1
InChIInChI=1S/C10H9IO2/c1-2-9(12)10(13)7-3-5-8(11)6-4-7/h3-6H,2H2,1H3
InChIKeyFOJGALYDASBUAF-UHFFFAOYSA-N
MW288.08 g/mol
LogP2.45
Rot. Bonds3

About 1-(4-iodophenyl)butane-1,2-dione

1-(4-iodophenyl)butane-1,2-dione (PubChem CID 69189379) has the molecular formula C10H9IO2 and a molecular weight of 288.08 g/mol. Its IUPAC name is 1-(4-iodophenyl)butane-1,2-dione.

Molecular Properties

Compound Name1-(4-iodophenyl)butane-1,2-dione
PubChem CID69189379
Molecular FormulaC10H9IO2
Molecular Weight288.08 g/mol
Exact Mass287.96
IUPAC Name1-(4-iodophenyl)butane-1,2-dione
SMILESCCC(=O)C(=O)c1ccc(I)cc1
InChIInChI=1S/C10H9IO2/c1-2-9(12)10(13)7-3-5-8(11)6-4-7/h3-6H,2H2,1H3
InChIKeyFOJGALYDASBUAF-UHFFFAOYSA-N
XLogP2.45
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.08
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-(2-oxobutanoyl)phenyl]sulfanylphenyl]butane-1,2-dione
CID 150765357
1-(4-hydroxyphenyl)pentane-1,2-dione
CID 125478605
2-ethyl-1-(4-iodophenyl)butan-1-one
CID 43160317
bis[4-(4-iodobenzoyl)phenyl]methanone
CID 22494471
ethane;1-(4-iodophenyl)ethanone
CID 159760217
1,3-bis(4-iodophenyl)propane-1,3-dione
CID 15256965
N,N-diethylethanamine;4-iodobenzoic acid
CID 71324124
4-iodo-N-methyl-N-(2-methylbutan-2-yl)benzamide
CID 63958933
1-(4-iodophenyl)-2-phenylbutan-1-one
CID 11772471
2-[chloro-(4-iodophenyl)methylidene]butanenitrile
CID 76922680
4-iodobenzoic acid;nickel
CID 54603201
2-fluoro-1-(4-iodophenyl)ethanone
CID 87150711

Frequently Asked Questions

What is the IUPAC name of 1-(4-iodophenyl)butane-1,2-dione?
The IUPAC name of 1-(4-iodophenyl)butane-1,2-dione (CID 69189379) is 1-(4-iodophenyl)butane-1,2-dione.
What is the SMILES notation for 1-(4-iodophenyl)butane-1,2-dione?
The canonical SMILES for 1-(4-iodophenyl)butane-1,2-dione is CCC(=O)C(=O)c1ccc(I)cc1.
What is the InChIKey of 1-(4-iodophenyl)butane-1,2-dione?
The InChIKey is FOJGALYDASBUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9IO2/c1-2-9(12)10(13)7-3-5-8(11)6-4-7/h3-6H,2H2,1H3.
What are the key properties of 1-(4-iodophenyl)butane-1,2-dione?
1-(4-iodophenyl)butane-1,2-dione has a molecular weight of 288.08 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-iodophenyl)butane-1,2-dione is sourced from PubChem (CID 69189379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).