4-tert-butyl-6-chloro-1,3-benzodioxole

C11H13ClO2 — CID 58363516

IUPAC4-tert-butyl-6-chloro-1,3-benzodioxole
SMILESCC(C)(C)c1cc(Cl)cc2c1OCO2
InChIInChI=1S/C11H13ClO2/c1-11(2,3)8-4-7(12)5-9-10(8)14-6-13-9/h4-5H,6H2,1-3H3
InChIKeyNVOYQHDGTNBUED-UHFFFAOYSA-N
MW212.68 g/mol
LogP3.37
Rot. Bonds

About 4-tert-butyl-6-chloro-1,3-benzodioxole

4-tert-butyl-6-chloro-1,3-benzodioxole (PubChem CID 58363516) has the molecular formula C11H13ClO2 and a molecular weight of 212.68 g/mol. Its IUPAC name is 4-tert-butyl-6-chloro-1,3-benzodioxole.

Molecular Properties

Compound Name4-tert-butyl-6-chloro-1,3-benzodioxole
PubChem CID58363516
Molecular FormulaC11H13ClO2
Molecular Weight212.68 g/mol
Exact Mass212.06
IUPAC Name4-tert-butyl-6-chloro-1,3-benzodioxole
SMILESCC(C)(C)c1cc(Cl)cc2c1OCO2
InChIInChI=1S/C11H13ClO2/c1-11(2,3)8-4-7(12)5-9-10(8)14-6-13-9/h4-5H,6H2,1-3H3
InChIKeyNVOYQHDGTNBUED-UHFFFAOYSA-N
XLogP3.37
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.68
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(6-chloro-1,3-benzodioxol-4-yl)-3-methylbutanoic acid
CID 117394870
1-(6-chloro-1,3-benzodioxol-4-yl)-2-methylpropan-2-amine
CID 117327780
1-(6-chloro-1,3-benzodioxol-4-yl)ethanamine
CID 58707338
4-tert-butyl-6-diphenylphosphoryl-1,3-benzodioxole
CID 134939581
1-(6-chloro-1,3-benzodioxol-4-yl)cyclopropan-1-ol
CID 117303319
4-chloro-6-propan-2-yl-1,3-benzodioxole
CID 58332059
ethyl 2-(6-chloro-1,3-benzodioxol-4-yl)-2-hydroxyacetate
CID 117400231
2-(6-chloro-1,3-benzodioxol-4-yl)-2-methylpyrrolidine
CID 117351983
2-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]propan-2-amine
CID 117330067
4-(2-aminopropan-2-yl)-6-chloro-1,3-benzodioxol-5-ol
CID 117331402
2-(4-chloro-1,3-benzodioxol-5-yl)-2-methylpropan-1-ol
CID 117329555
2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-methylamino]-2-methylpropan-1-ol
CID 115640800

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-6-chloro-1,3-benzodioxole?
The IUPAC name of 4-tert-butyl-6-chloro-1,3-benzodioxole (CID 58363516) is 4-tert-butyl-6-chloro-1,3-benzodioxole.
What is the SMILES notation for 4-tert-butyl-6-chloro-1,3-benzodioxole?
The canonical SMILES for 4-tert-butyl-6-chloro-1,3-benzodioxole is CC(C)(C)c1cc(Cl)cc2c1OCO2.
What is the InChIKey of 4-tert-butyl-6-chloro-1,3-benzodioxole?
The InChIKey is NVOYQHDGTNBUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO2/c1-11(2,3)8-4-7(12)5-9-10(8)14-6-13-9/h4-5H,6H2,1-3H3.
What are the key properties of 4-tert-butyl-6-chloro-1,3-benzodioxole?
4-tert-butyl-6-chloro-1,3-benzodioxole has a molecular weight of 212.68 g/mol, XLogP of 3.37, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-6-chloro-1,3-benzodioxole is sourced from PubChem (CID 58363516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).