7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole;ethane

C11H19BrO2 — CID 143892806

IUPAC7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole;ethane
SMILESCC.CC1(C)OC2CCC=C(Br)C2O1
InChIInChI=1S/C9H13BrO2.C2H6/c1-9(2)11-7-5-3-4-6(10)8(7)12-9;1-2/h4,7-8H,3,5H2,1-2H3;1-2H3
InChIKeyVCSSMOVKBKAHOJ-UHFFFAOYSA-N
MW263.17 g/mol
LogP3.61
Rot. Bonds

About 7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole;ethane

7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole;ethane (PubChem CID 143892806) has the molecular formula C11H19BrO2 and a molecular weight of 263.17 g/mol. Its IUPAC name is 7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole;ethane.

Molecular Properties

Compound Name7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole;ethane
PubChem CID143892806
Molecular FormulaC11H19BrO2
Molecular Weight263.17 g/mol
Exact Mass262.06
IUPAC Name7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole;ethane
SMILESCC.CC1(C)OC2CCC=C(Br)C2O1
InChIInChI=1S/C9H13BrO2.C2H6/c1-9(2)11-7-5-3-4-6(10)8(7)12-9;1-2/h4,7-8H,3,5H2,1-2H3;1-2H3
InChIKeyVCSSMOVKBKAHOJ-UHFFFAOYSA-N
XLogP3.61
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.17
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole;ethane?
The IUPAC name of 7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole;ethane (CID 143892806) is 7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole;ethane.
What is the SMILES notation for 7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole;ethane?
The canonical SMILES for 7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole;ethane is CC.CC1(C)OC2CCC=C(Br)C2O1.
What is the InChIKey of 7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole;ethane?
The InChIKey is VCSSMOVKBKAHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrO2.C2H6/c1-9(2)11-7-5-3-4-6(10)8(7)12-9;1-2/h4,7-8H,3,5H2,1-2H3;1-2H3.
What are the key properties of 7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole;ethane?
7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole;ethane has a molecular weight of 263.17 g/mol, XLogP of 3.61, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole;ethane is sourced from PubChem (CID 143892806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).