2-(chloromethyl)-3-prop-2-enyl-1,4-dioxine

C8H9ClO2 — CID 174376655

IUPAC2-(chloromethyl)-3-prop-2-enyl-1,4-dioxine
SMILESC=CCC1=C(CCl)OC=CO1
InChIInChI=1S/C8H9ClO2/c1-2-3-7-8(6-9)11-5-4-10-7/h2,4-5H,1,3,6H2
InChIKeyUWROXAOEQOZYQN-UHFFFAOYSA-N
MW172.61 g/mol
LogP2.53
Rot. Bonds3

About 2-(chloromethyl)-3-prop-2-enyl-1,4-dioxine

2-(chloromethyl)-3-prop-2-enyl-1,4-dioxine (PubChem CID 174376655) has the molecular formula C8H9ClO2 and a molecular weight of 172.61 g/mol. Its IUPAC name is 2-(chloromethyl)-3-prop-2-enyl-1,4-dioxine.

Molecular Properties

Compound Name2-(chloromethyl)-3-prop-2-enyl-1,4-dioxine
PubChem CID174376655
Molecular FormulaC8H9ClO2
Molecular Weight172.61 g/mol
Exact Mass172.03
IUPAC Name2-(chloromethyl)-3-prop-2-enyl-1,4-dioxine
SMILESC=CCC1=C(CCl)OC=CO1
InChIInChI=1S/C8H9ClO2/c1-2-3-7-8(6-9)11-5-4-10-7/h2,4-5H,1,3,6H2
InChIKeyUWROXAOEQOZYQN-UHFFFAOYSA-N
XLogP2.53
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.61
LogP ≤ 52.53
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-3-prop-2-enyl-1,4-dioxine?
The IUPAC name of 2-(chloromethyl)-3-prop-2-enyl-1,4-dioxine (CID 174376655) is 2-(chloromethyl)-3-prop-2-enyl-1,4-dioxine.
What is the SMILES notation for 2-(chloromethyl)-3-prop-2-enyl-1,4-dioxine?
The canonical SMILES for 2-(chloromethyl)-3-prop-2-enyl-1,4-dioxine is C=CCC1=C(CCl)OC=CO1.
What is the InChIKey of 2-(chloromethyl)-3-prop-2-enyl-1,4-dioxine?
The InChIKey is UWROXAOEQOZYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClO2/c1-2-3-7-8(6-9)11-5-4-10-7/h2,4-5H,1,3,6H2.
What are the key properties of 2-(chloromethyl)-3-prop-2-enyl-1,4-dioxine?
2-(chloromethyl)-3-prop-2-enyl-1,4-dioxine has a molecular weight of 172.61 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-3-prop-2-enyl-1,4-dioxine is sourced from PubChem (CID 174376655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).