2-(4-chlorophenyl)-4,7-dihydro-1,3-dioxepine

C11H11ClO2 — CID 12562263

IUPAC2-(4-chlorophenyl)-4,7-dihydro-1,3-dioxepine
SMILESClc1ccc(C2OCC=CCO2)cc1
InChIInChI=1S/C11H11ClO2/c12-10-5-3-9(4-6-10)11-13-7-1-2-8-14-11/h1-6,11H,7-8H2
InChIKeyLOXOJCXYKAMRFQ-UHFFFAOYSA-N
MW210.66 g/mol
LogP2.94
Rot. Bonds1

About 2-(4-chlorophenyl)-4,7-dihydro-1,3-dioxepine

2-(4-chlorophenyl)-4,7-dihydro-1,3-dioxepine (PubChem CID 12562263) has the molecular formula C11H11ClO2 and a molecular weight of 210.66 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4,7-dihydro-1,3-dioxepine.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4,7-dihydro-1,3-dioxepine
PubChem CID12562263
Molecular FormulaC11H11ClO2
Molecular Weight210.66 g/mol
Exact Mass210.04
IUPAC Name2-(4-chlorophenyl)-4,7-dihydro-1,3-dioxepine
SMILESClc1ccc(C2OCC=CCO2)cc1
InChIInChI=1S/C11H11ClO2/c12-10-5-3-9(4-6-10)11-13-7-1-2-8-14-11/h1-6,11H,7-8H2
InChIKeyLOXOJCXYKAMRFQ-UHFFFAOYSA-N
XLogP2.94
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.66
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4,7-dihydro-1,3-dioxepine?
The IUPAC name of 2-(4-chlorophenyl)-4,7-dihydro-1,3-dioxepine (CID 12562263) is 2-(4-chlorophenyl)-4,7-dihydro-1,3-dioxepine.
What is the SMILES notation for 2-(4-chlorophenyl)-4,7-dihydro-1,3-dioxepine?
The canonical SMILES for 2-(4-chlorophenyl)-4,7-dihydro-1,3-dioxepine is Clc1ccc(C2OCC=CCO2)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-4,7-dihydro-1,3-dioxepine?
The InChIKey is LOXOJCXYKAMRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO2/c12-10-5-3-9(4-6-10)11-13-7-1-2-8-14-11/h1-6,11H,7-8H2.
What are the key properties of 2-(4-chlorophenyl)-4,7-dihydro-1,3-dioxepine?
2-(4-chlorophenyl)-4,7-dihydro-1,3-dioxepine has a molecular weight of 210.66 g/mol, XLogP of 2.94, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4,7-dihydro-1,3-dioxepine is sourced from PubChem (CID 12562263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).