(2,2-dichloro-3-iodopropyl) acetate

C5H7Cl2IO2 — CID 146618168

IUPAC(2,2-dichloro-3-iodopropyl) acetate
SMILESCC(=O)OCC(Cl)(Cl)CI
InChIInChI=1S/C5H7Cl2IO2/c1-4(9)10-3-5(6,7)2-8/h2-3H2,1H3
InChIKeyXWRNLYGHWRQWKI-UHFFFAOYSA-N
MW296.92 g/mol
LogP2.16
Rot. Bonds3

About (2,2-dichloro-3-iodopropyl) acetate

(2,2-dichloro-3-iodopropyl) acetate (PubChem CID 146618168) has the molecular formula C5H7Cl2IO2 and a molecular weight of 296.92 g/mol. Its IUPAC name is (2,2-dichloro-3-iodopropyl) acetate.

Molecular Properties

Compound Name(2,2-dichloro-3-iodopropyl) acetate
PubChem CID146618168
Molecular FormulaC5H7Cl2IO2
Molecular Weight296.92 g/mol
Exact Mass295.89
IUPAC Name(2,2-dichloro-3-iodopropyl) acetate
SMILESCC(=O)OCC(Cl)(Cl)CI
InChIInChI=1S/C5H7Cl2IO2/c1-4(9)10-3-5(6,7)2-8/h2-3H2,1H3
InChIKeyXWRNLYGHWRQWKI-UHFFFAOYSA-N
XLogP2.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.92
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;2,2,2-trichloroethyl acetate
CID 143703909
2,2-dimethylpropyl acetate
CID 13552
(3-acetyloxy-2,2-difluoropropyl) acetate
CID 59792531
[2-(acetyloxymethyl)-2-methyl-3-oxopentyl] acetate
CID 122525361
(3-iodo-2-oxopropyl) acetate
CID 54597592
3,3,3-trichloropropyl acetate
CID 14970937
2,2-difluorobutyl acetate
CID 58275605
2,2-dichlorobutyl hydrogen carbonate
CID 87127988
[(2R)-2-amino-3-hydroxy-2-methylpropyl] acetate
CID 10844523
(2-methyl-2-tellanylbutyl) acetate
CID 175046736
(2-methyl-2-propylpentyl) acetate
CID 89417633
(2,2-diethyl-3,3-dimethylbutyl) acetate
CID 21363584

Frequently Asked Questions

What is the IUPAC name of (2,2-dichloro-3-iodopropyl) acetate?
The IUPAC name of (2,2-dichloro-3-iodopropyl) acetate (CID 146618168) is (2,2-dichloro-3-iodopropyl) acetate.
What is the SMILES notation for (2,2-dichloro-3-iodopropyl) acetate?
The canonical SMILES for (2,2-dichloro-3-iodopropyl) acetate is CC(=O)OCC(Cl)(Cl)CI.
What is the InChIKey of (2,2-dichloro-3-iodopropyl) acetate?
The InChIKey is XWRNLYGHWRQWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7Cl2IO2/c1-4(9)10-3-5(6,7)2-8/h2-3H2,1H3.
What are the key properties of (2,2-dichloro-3-iodopropyl) acetate?
(2,2-dichloro-3-iodopropyl) acetate has a molecular weight of 296.92 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dichloro-3-iodopropyl) acetate is sourced from PubChem (CID 146618168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).