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

C6H9ClO2 — CID 14965631

IUPAC2-(chloromethyl)-4,7-dihydro-1,3-dioxepine
SMILESClCC1OCC=CCO1
InChIInChI=1S/C6H9ClO2/c7-5-6-8-3-1-2-4-9-6/h1-2,6H,3-5H2
InChIKeyNUQAUHFAKIUZNF-UHFFFAOYSA-N
MW148.59 g/mol
LogP1.15
Rot. Bonds1

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

2-(chloromethyl)-4,7-dihydro-1,3-dioxepine (PubChem CID 14965631) has the molecular formula C6H9ClO2 and a molecular weight of 148.59 g/mol. Its IUPAC name is 2-(chloromethyl)-4,7-dihydro-1,3-dioxepine.

Molecular Properties

Compound Name2-(chloromethyl)-4,7-dihydro-1,3-dioxepine
PubChem CID14965631
Molecular FormulaC6H9ClO2
Molecular Weight148.59 g/mol
Exact Mass148.03
IUPAC Name2-(chloromethyl)-4,7-dihydro-1,3-dioxepine
SMILESClCC1OCC=CCO1
InChIInChI=1S/C6H9ClO2/c7-5-6-8-3-1-2-4-9-6/h1-2,6H,3-5H2
InChIKeyNUQAUHFAKIUZNF-UHFFFAOYSA-N
XLogP1.15
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.59
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(chloromethyl)-4,7-dihydro-1,3-dioxepine 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 2-(chloromethyl)-4,7-dihydro-1,3-dioxepine?
The IUPAC name of 2-(chloromethyl)-4,7-dihydro-1,3-dioxepine (CID 14965631) is 2-(chloromethyl)-4,7-dihydro-1,3-dioxepine.
What is the SMILES notation for 2-(chloromethyl)-4,7-dihydro-1,3-dioxepine?
The canonical SMILES for 2-(chloromethyl)-4,7-dihydro-1,3-dioxepine is ClCC1OCC=CCO1.
What is the InChIKey of 2-(chloromethyl)-4,7-dihydro-1,3-dioxepine?
The InChIKey is NUQAUHFAKIUZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClO2/c7-5-6-8-3-1-2-4-9-6/h1-2,6H,3-5H2.
What are the key properties of 2-(chloromethyl)-4,7-dihydro-1,3-dioxepine?
2-(chloromethyl)-4,7-dihydro-1,3-dioxepine has a molecular weight of 148.59 g/mol, XLogP of 1.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-4,7-dihydro-1,3-dioxepine is sourced from PubChem (CID 14965631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).