1-chloro-1-iodobutan-2-one

C4H6ClIO — CID 89107344

IUPAC1-chloro-1-iodobutan-2-one
SMILESCCC(=O)C(Cl)I
InChIInChI=1S/C4H6ClIO/c1-2-3(7)4(5)6/h4H,2H2,1H3
InChIKeyDFXPDMSOOSSCBL-UHFFFAOYSA-N
MW232.45 g/mol
LogP1.97
Rot. Bonds2

About 1-chloro-1-iodobutan-2-one

1-chloro-1-iodobutan-2-one (PubChem CID 89107344) has the molecular formula C4H6ClIO and a molecular weight of 232.45 g/mol. Its IUPAC name is 1-chloro-1-iodobutan-2-one.

Molecular Properties

Compound Name1-chloro-1-iodobutan-2-one
PubChem CID89107344
Molecular FormulaC4H6ClIO
Molecular Weight232.45 g/mol
Exact Mass231.92
IUPAC Name1-chloro-1-iodobutan-2-one
SMILESCCC(=O)C(Cl)I
InChIInChI=1S/C4H6ClIO/c1-2-3(7)4(5)6/h4H,2H2,1H3
InChIKeyDFXPDMSOOSSCBL-UHFFFAOYSA-N
XLogP1.97
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.45
LogP ≤ 51.97
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

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CID 57232001
2-chloro-2-iodoacetic acid
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4-hydroxyheptane-3,5-dione;uranium
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butan-2-one;1,1-dichloroethane
CID 22157903
propanoic acid;1,1,2,2-tetrachloroethane
CID 21185452
aluminum;2-methylpentan-3-one;triiodide
CID 163663533
2-aminopentan-3-one
CID 10986165
(4S,5S)-6-chloro-4,5-dihydroxyhexan-3-one
CID 130664474
1-chloro-1-diethoxyphosphorylbutan-2-one
CID 13428109
(E)-4,7-dihydroxydec-5-ene-3,8-dione
CID 139635405
4-hydroxy-5,5-dimethylhexan-3-one
CID 12692178

Frequently Asked Questions

What is the IUPAC name of 1-chloro-1-iodobutan-2-one?
The IUPAC name of 1-chloro-1-iodobutan-2-one (CID 89107344) is 1-chloro-1-iodobutan-2-one.
What is the SMILES notation for 1-chloro-1-iodobutan-2-one?
The canonical SMILES for 1-chloro-1-iodobutan-2-one is CCC(=O)C(Cl)I.
What is the InChIKey of 1-chloro-1-iodobutan-2-one?
The InChIKey is DFXPDMSOOSSCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6ClIO/c1-2-3(7)4(5)6/h4H,2H2,1H3.
What are the key properties of 1-chloro-1-iodobutan-2-one?
1-chloro-1-iodobutan-2-one has a molecular weight of 232.45 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1-iodobutan-2-one is sourced from PubChem (CID 89107344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).