4-bromo-6-chloro-2,2-dimethyl-1,3-benzodioxol-5-ol

C9H8BrClO3 — CID 84715015

IUPAC4-bromo-6-chloro-2,2-dimethyl-1,3-benzodioxol-5-ol
SMILESCC1(C)Oc2cc(Cl)c(O)c(Br)c2O1
InChIInChI=1S/C9H8BrClO3/c1-9(2)13-5-3-4(11)7(12)6(10)8(5)14-9/h3,12H,1-2H3
InChIKeyGIVPJWSTGFENDV-UHFFFAOYSA-N
MW279.52 g/mol
LogP3.32
Rot. Bonds

About 4-bromo-6-chloro-2,2-dimethyl-1,3-benzodioxol-5-ol

4-bromo-6-chloro-2,2-dimethyl-1,3-benzodioxol-5-ol (PubChem CID 84715015) has the molecular formula C9H8BrClO3 and a molecular weight of 279.52 g/mol. Its IUPAC name is 4-bromo-6-chloro-2,2-dimethyl-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name4-bromo-6-chloro-2,2-dimethyl-1,3-benzodioxol-5-ol
PubChem CID84715015
Molecular FormulaC9H8BrClO3
Molecular Weight279.52 g/mol
Exact Mass277.93
IUPAC Name4-bromo-6-chloro-2,2-dimethyl-1,3-benzodioxol-5-ol
SMILESCC1(C)Oc2cc(Cl)c(O)c(Br)c2O1
InChIInChI=1S/C9H8BrClO3/c1-9(2)13-5-3-4(11)7(12)6(10)8(5)14-9/h3,12H,1-2H3
InChIKeyGIVPJWSTGFENDV-UHFFFAOYSA-N
XLogP3.32
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.52
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-chloro-2,2-dimethyl-1,3-benzodioxol-5-ol?
The IUPAC name of 4-bromo-6-chloro-2,2-dimethyl-1,3-benzodioxol-5-ol (CID 84715015) is 4-bromo-6-chloro-2,2-dimethyl-1,3-benzodioxol-5-ol.
What is the SMILES notation for 4-bromo-6-chloro-2,2-dimethyl-1,3-benzodioxol-5-ol?
The canonical SMILES for 4-bromo-6-chloro-2,2-dimethyl-1,3-benzodioxol-5-ol is CC1(C)Oc2cc(Cl)c(O)c(Br)c2O1.
What is the InChIKey of 4-bromo-6-chloro-2,2-dimethyl-1,3-benzodioxol-5-ol?
The InChIKey is GIVPJWSTGFENDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrClO3/c1-9(2)13-5-3-4(11)7(12)6(10)8(5)14-9/h3,12H,1-2H3.
What are the key properties of 4-bromo-6-chloro-2,2-dimethyl-1,3-benzodioxol-5-ol?
4-bromo-6-chloro-2,2-dimethyl-1,3-benzodioxol-5-ol has a molecular weight of 279.52 g/mol, XLogP of 3.32, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-chloro-2,2-dimethyl-1,3-benzodioxol-5-ol is sourced from PubChem (CID 84715015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).