2-[[1-chloro-3-(1-iodoethoxy)propan-2-yl]oxymethyl]oxirane

C8H14ClIO3 — CID 90243316

IUPAC2-[[1-chloro-3-(1-iodoethoxy)propan-2-yl]oxymethyl]oxirane
SMILESCC(I)OCC(CCl)OCC1CO1
InChIInChI=1S/C8H14ClIO3/c1-6(10)11-3-7(2-9)12-4-8-5-13-8/h6-8H,2-5H2,1H3
InChIKeyNLDWSACUTBYBBA-UHFFFAOYSA-N
MW320.55 g/mol
LogP1.81
Rot. Bonds7

About 2-[[1-chloro-3-(1-iodoethoxy)propan-2-yl]oxymethyl]oxirane

2-[[1-chloro-3-(1-iodoethoxy)propan-2-yl]oxymethyl]oxirane (PubChem CID 90243316) has the molecular formula C8H14ClIO3 and a molecular weight of 320.55 g/mol. Its IUPAC name is 2-[[1-chloro-3-(1-iodoethoxy)propan-2-yl]oxymethyl]oxirane.

Molecular Properties

Compound Name2-[[1-chloro-3-(1-iodoethoxy)propan-2-yl]oxymethyl]oxirane
PubChem CID90243316
Molecular FormulaC8H14ClIO3
Molecular Weight320.55 g/mol
Exact Mass319.97
IUPAC Name2-[[1-chloro-3-(1-iodoethoxy)propan-2-yl]oxymethyl]oxirane
SMILESCC(I)OCC(CCl)OCC1CO1
InChIInChI=1S/C8H14ClIO3/c1-6(10)11-3-7(2-9)12-4-8-5-13-8/h6-8H,2-5H2,1H3
InChIKeyNLDWSACUTBYBBA-UHFFFAOYSA-N
XLogP1.81
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.55
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-chloro-3-(1-iodoethoxy)propan-2-yl]oxymethyl]oxirane?
The IUPAC name of 2-[[1-chloro-3-(1-iodoethoxy)propan-2-yl]oxymethyl]oxirane (CID 90243316) is 2-[[1-chloro-3-(1-iodoethoxy)propan-2-yl]oxymethyl]oxirane.
What is the SMILES notation for 2-[[1-chloro-3-(1-iodoethoxy)propan-2-yl]oxymethyl]oxirane?
The canonical SMILES for 2-[[1-chloro-3-(1-iodoethoxy)propan-2-yl]oxymethyl]oxirane is CC(I)OCC(CCl)OCC1CO1.
What is the InChIKey of 2-[[1-chloro-3-(1-iodoethoxy)propan-2-yl]oxymethyl]oxirane?
The InChIKey is NLDWSACUTBYBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClIO3/c1-6(10)11-3-7(2-9)12-4-8-5-13-8/h6-8H,2-5H2,1H3.
What are the key properties of 2-[[1-chloro-3-(1-iodoethoxy)propan-2-yl]oxymethyl]oxirane?
2-[[1-chloro-3-(1-iodoethoxy)propan-2-yl]oxymethyl]oxirane has a molecular weight of 320.55 g/mol, XLogP of 1.81, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-chloro-3-(1-iodoethoxy)propan-2-yl]oxymethyl]oxirane is sourced from PubChem (CID 90243316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).