2-butyl-6,8-dichloro-4H-1,3-benzodioxine

C12H14Cl2O2 — CID 21489561

IUPAC2-butyl-6,8-dichloro-4H-1,3-benzodioxine
SMILESCCCCC1OCc2cc(Cl)cc(Cl)c2O1
InChIInChI=1S/C12H14Cl2O2/c1-2-3-4-11-15-7-8-5-9(13)6-10(14)12(8)16-11/h5-6,11H,2-4,7H2,1H3
InChIKeyCPWCVCAOPIVKMS-UHFFFAOYSA-N
MW261.15 g/mol
LogP4.42
Rot. Bonds3

About 2-butyl-6,8-dichloro-4H-1,3-benzodioxine

2-butyl-6,8-dichloro-4H-1,3-benzodioxine (PubChem CID 21489561) has the molecular formula C12H14Cl2O2 and a molecular weight of 261.15 g/mol. Its IUPAC name is 2-butyl-6,8-dichloro-4H-1,3-benzodioxine.

Molecular Properties

Compound Name2-butyl-6,8-dichloro-4H-1,3-benzodioxine
PubChem CID21489561
Molecular FormulaC12H14Cl2O2
Molecular Weight261.15 g/mol
Exact Mass260.04
IUPAC Name2-butyl-6,8-dichloro-4H-1,3-benzodioxine
SMILESCCCCC1OCc2cc(Cl)cc(Cl)c2O1
InChIInChI=1S/C12H14Cl2O2/c1-2-3-4-11-15-7-8-5-9(13)6-10(14)12(8)16-11/h5-6,11H,2-4,7H2,1H3
InChIKeyCPWCVCAOPIVKMS-UHFFFAOYSA-N
XLogP4.42
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.15
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-6,8-dichloro-4H-1,3-benzodioxine?
The IUPAC name of 2-butyl-6,8-dichloro-4H-1,3-benzodioxine (CID 21489561) is 2-butyl-6,8-dichloro-4H-1,3-benzodioxine.
What is the SMILES notation for 2-butyl-6,8-dichloro-4H-1,3-benzodioxine?
The canonical SMILES for 2-butyl-6,8-dichloro-4H-1,3-benzodioxine is CCCCC1OCc2cc(Cl)cc(Cl)c2O1.
What is the InChIKey of 2-butyl-6,8-dichloro-4H-1,3-benzodioxine?
The InChIKey is CPWCVCAOPIVKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2O2/c1-2-3-4-11-15-7-8-5-9(13)6-10(14)12(8)16-11/h5-6,11H,2-4,7H2,1H3.
What are the key properties of 2-butyl-6,8-dichloro-4H-1,3-benzodioxine?
2-butyl-6,8-dichloro-4H-1,3-benzodioxine has a molecular weight of 261.15 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6,8-dichloro-4H-1,3-benzodioxine is sourced from PubChem (CID 21489561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).