4-(2-chloroethoxy)-1,3,2-benzodioxazole

C8H8ClNO3 — CID 172558174

IUPAC4-(2-chloroethoxy)-1,3,2-benzodioxazole
SMILESClCCOc1cccc2c1ONO2
InChIInChI=1S/C8H8ClNO3/c9-4-5-11-6-2-1-3-7-8(6)13-10-12-7/h1-3,10H,4-5H2
InChIKeyLICAWHXZXWBIIP-UHFFFAOYSA-N
MW201.61 g/mol
LogP1.50
Rot. Bonds3

About 4-(2-chloroethoxy)-1,3,2-benzodioxazole

4-(2-chloroethoxy)-1,3,2-benzodioxazole (PubChem CID 172558174) has the molecular formula C8H8ClNO3 and a molecular weight of 201.61 g/mol. Its IUPAC name is 4-(2-chloroethoxy)-1,3,2-benzodioxazole.

Molecular Properties

Compound Name4-(2-chloroethoxy)-1,3,2-benzodioxazole
PubChem CID172558174
Molecular FormulaC8H8ClNO3
Molecular Weight201.61 g/mol
Exact Mass201.02
IUPAC Name4-(2-chloroethoxy)-1,3,2-benzodioxazole
SMILESClCCOc1cccc2c1ONO2
InChIInChI=1S/C8H8ClNO3/c9-4-5-11-6-2-1-3-7-8(6)13-10-12-7/h1-3,10H,4-5H2
InChIKeyLICAWHXZXWBIIP-UHFFFAOYSA-N
XLogP1.50
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.61
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(2-chloroethoxy)-1,3,2-benzodioxazole 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 4-(2-chloroethoxy)-1,3,2-benzodioxazole?
The IUPAC name of 4-(2-chloroethoxy)-1,3,2-benzodioxazole (CID 172558174) is 4-(2-chloroethoxy)-1,3,2-benzodioxazole.
What is the SMILES notation for 4-(2-chloroethoxy)-1,3,2-benzodioxazole?
The canonical SMILES for 4-(2-chloroethoxy)-1,3,2-benzodioxazole is ClCCOc1cccc2c1ONO2.
What is the InChIKey of 4-(2-chloroethoxy)-1,3,2-benzodioxazole?
The InChIKey is LICAWHXZXWBIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNO3/c9-4-5-11-6-2-1-3-7-8(6)13-10-12-7/h1-3,10H,4-5H2.
What are the key properties of 4-(2-chloroethoxy)-1,3,2-benzodioxazole?
4-(2-chloroethoxy)-1,3,2-benzodioxazole has a molecular weight of 201.61 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethoxy)-1,3,2-benzodioxazole is sourced from PubChem (CID 172558174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).