2-(2-chlorocyclohexa-1,3-dien-1-yl)-1,4-dioxine

C10H9ClO2 — CID 57454154

IUPAC2-(2-chlorocyclohexa-1,3-dien-1-yl)-1,4-dioxine
SMILESClC1=C(C2=COC=CO2)CCC=C1
InChIInChI=1S/C10H9ClO2/c11-9-4-2-1-3-8(9)10-7-12-5-6-13-10/h2,4-7H,1,3H2
InChIKeyPOAZSMIFEFXVKN-UHFFFAOYSA-N
MW196.63 g/mol
LogP3.19
Rot. Bonds1

About 2-(2-chlorocyclohexa-1,3-dien-1-yl)-1,4-dioxine

2-(2-chlorocyclohexa-1,3-dien-1-yl)-1,4-dioxine (PubChem CID 57454154) has the molecular formula C10H9ClO2 and a molecular weight of 196.63 g/mol. Its IUPAC name is 2-(2-chlorocyclohexa-1,3-dien-1-yl)-1,4-dioxine.

Molecular Properties

Compound Name2-(2-chlorocyclohexa-1,3-dien-1-yl)-1,4-dioxine
PubChem CID57454154
Molecular FormulaC10H9ClO2
Molecular Weight196.63 g/mol
Exact Mass196.03
IUPAC Name2-(2-chlorocyclohexa-1,3-dien-1-yl)-1,4-dioxine
SMILESClC1=C(C2=COC=CO2)CCC=C1
InChIInChI=1S/C10H9ClO2/c11-9-4-2-1-3-8(9)10-7-12-5-6-13-10/h2,4-7H,1,3H2
InChIKeyPOAZSMIFEFXVKN-UHFFFAOYSA-N
XLogP3.19
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.63
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorocyclohexa-1,3-dien-1-yl)-1,4-dioxine?
The IUPAC name of 2-(2-chlorocyclohexa-1,3-dien-1-yl)-1,4-dioxine (CID 57454154) is 2-(2-chlorocyclohexa-1,3-dien-1-yl)-1,4-dioxine.
What is the SMILES notation for 2-(2-chlorocyclohexa-1,3-dien-1-yl)-1,4-dioxine?
The canonical SMILES for 2-(2-chlorocyclohexa-1,3-dien-1-yl)-1,4-dioxine is ClC1=C(C2=COC=CO2)CCC=C1.
What is the InChIKey of 2-(2-chlorocyclohexa-1,3-dien-1-yl)-1,4-dioxine?
The InChIKey is POAZSMIFEFXVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO2/c11-9-4-2-1-3-8(9)10-7-12-5-6-13-10/h2,4-7H,1,3H2.
What are the key properties of 2-(2-chlorocyclohexa-1,3-dien-1-yl)-1,4-dioxine?
2-(2-chlorocyclohexa-1,3-dien-1-yl)-1,4-dioxine has a molecular weight of 196.63 g/mol, XLogP of 3.19, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorocyclohexa-1,3-dien-1-yl)-1,4-dioxine is sourced from PubChem (CID 57454154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).