(2S)-5-bromo-2-methyl-1,3-benzodioxole

C8H7BrO2 — CID 67447010

IUPAC(2S)-5-bromo-2-methyl-1,3-benzodioxole
SMILESC[C@H]1Oc2ccc(Br)cc2O1
InChIInChI=1S/C8H7BrO2/c1-5-10-7-3-2-6(9)4-8(7)11-5/h2-5H,1H3/t5-/m0/s1
InChIKeyDEKJXAHLKGDILF-YFKPBYRVSA-N
MW215.05 g/mol
LogP2.57
Rot. Bonds

About (2S)-5-bromo-2-methyl-1,3-benzodioxole

(2S)-5-bromo-2-methyl-1,3-benzodioxole (PubChem CID 67447010) has the molecular formula C8H7BrO2 and a molecular weight of 215.05 g/mol. Its IUPAC name is (2S)-5-bromo-2-methyl-1,3-benzodioxole.

Molecular Properties

Compound Name(2S)-5-bromo-2-methyl-1,3-benzodioxole
PubChem CID67447010
Molecular FormulaC8H7BrO2
Molecular Weight215.05 g/mol
Exact Mass213.96
IUPAC Name(2S)-5-bromo-2-methyl-1,3-benzodioxole
SMILESC[C@H]1Oc2ccc(Br)cc2O1
InChIInChI=1S/C8H7BrO2/c1-5-10-7-3-2-6(9)4-8(7)11-5/h2-5H,1H3/t5-/m0/s1
InChIKeyDEKJXAHLKGDILF-YFKPBYRVSA-N
XLogP2.57
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.05
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-2-fluoro-1,3-benzodioxole
CID 143412391
2-methyl-1,3-benzodioxole-5-carboxylic acid
CID 15546141
5-bromo-2-methyl-2,3-dihydro-1-benzofuran
CID 13301601
(2S)-5-bromo-2-methyl-2,3-dihydro-1-benzofuran
CID 93279299
(1S,9R)-4,12-dibromo-8,16,17-trioxatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene
CID 1226589
6-bromo-2-ethyl-2,3-dihydro-1,4-benzodioxine
CID 123581940
2-methyl-1,3-benzodioxole-5-sulfonyl chloride
CID 112551830
2-bromo-9-methyl-9H-xanthene
CID 102170918
2-(2-methyl-1,3-benzodioxol-5-yl)acetonitrile
CID 130349818
N,2-dimethyl-1,3-benzodioxole-5-carboxamide
CID 67628394
(3S)-6-bromo-3-methyl-3,4-dihydro-2H-1,4-benzoxazine
CID 94977042
8-bromo-2-methyl-1,2,3,4,4a,9b-hexahydrodibenzofuran
CID 139297124

Frequently Asked Questions

What is the IUPAC name of (2S)-5-bromo-2-methyl-1,3-benzodioxole?
The IUPAC name of (2S)-5-bromo-2-methyl-1,3-benzodioxole (CID 67447010) is (2S)-5-bromo-2-methyl-1,3-benzodioxole.
What is the SMILES notation for (2S)-5-bromo-2-methyl-1,3-benzodioxole?
The canonical SMILES for (2S)-5-bromo-2-methyl-1,3-benzodioxole is C[C@H]1Oc2ccc(Br)cc2O1.
What is the InChIKey of (2S)-5-bromo-2-methyl-1,3-benzodioxole?
The InChIKey is DEKJXAHLKGDILF-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H7BrO2/c1-5-10-7-3-2-6(9)4-8(7)11-5/h2-5H,1H3/t5-/m0/s1.
What are the key properties of (2S)-5-bromo-2-methyl-1,3-benzodioxole?
(2S)-5-bromo-2-methyl-1,3-benzodioxole has a molecular weight of 215.05 g/mol, XLogP of 2.57, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-bromo-2-methyl-1,3-benzodioxole is sourced from PubChem (CID 67447010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).