(1-chloro-1-iodoethyl) cyclohexyl carbonate

C9H14ClIO3 — CID 69058507

IUPAC(1-chloro-1-iodoethyl) cyclohexyl carbonate
SMILESCC(Cl)(I)OC(=O)OC1CCCCC1
InChIInChI=1S/C9H14ClIO3/c1-9(10,11)14-8(12)13-7-5-3-2-4-6-7/h7H,2-6H2,1H3
InChIKeyGTXRNLLEMPLTAQ-UHFFFAOYSA-N
MW332.57 g/mol
LogP3.82
Rot. Bonds2

About (1-chloro-1-iodoethyl) cyclohexyl carbonate

(1-chloro-1-iodoethyl) cyclohexyl carbonate (PubChem CID 69058507) has the molecular formula C9H14ClIO3 and a molecular weight of 332.57 g/mol. Its IUPAC name is (1-chloro-1-iodoethyl) cyclohexyl carbonate.

Molecular Properties

Compound Name(1-chloro-1-iodoethyl) cyclohexyl carbonate
PubChem CID69058507
Molecular FormulaC9H14ClIO3
Molecular Weight332.57 g/mol
Exact Mass331.97
IUPAC Name(1-chloro-1-iodoethyl) cyclohexyl carbonate
SMILESCC(Cl)(I)OC(=O)OC1CCCCC1
InChIInChI=1S/C9H14ClIO3/c1-9(10,11)14-8(12)13-7-5-3-2-4-6-7/h7H,2-6H2,1H3
InChIKeyGTXRNLLEMPLTAQ-UHFFFAOYSA-N
XLogP3.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.57
LogP ≤ 53.82
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'}

Analyze (1-chloro-1-iodoethyl) cyclohexyl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1-chloro-1-iodoethyl) cyclohexyl carbonate?
The IUPAC name of (1-chloro-1-iodoethyl) cyclohexyl carbonate (CID 69058507) is (1-chloro-1-iodoethyl) cyclohexyl carbonate.
What is the SMILES notation for (1-chloro-1-iodoethyl) cyclohexyl carbonate?
The canonical SMILES for (1-chloro-1-iodoethyl) cyclohexyl carbonate is CC(Cl)(I)OC(=O)OC1CCCCC1.
What is the InChIKey of (1-chloro-1-iodoethyl) cyclohexyl carbonate?
The InChIKey is GTXRNLLEMPLTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClIO3/c1-9(10,11)14-8(12)13-7-5-3-2-4-6-7/h7H,2-6H2,1H3.
What are the key properties of (1-chloro-1-iodoethyl) cyclohexyl carbonate?
(1-chloro-1-iodoethyl) cyclohexyl carbonate has a molecular weight of 332.57 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloro-1-iodoethyl) cyclohexyl carbonate is sourced from PubChem (CID 69058507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).