2-(6-bromo-2-methyl-4H-1,3-benzodioxin-2-yl)acetic acid

C11H11BrO4 — CID 115062931

IUPAC2-(6-bromo-2-methyl-4H-1,3-benzodioxin-2-yl)acetic acid
SMILESCC1(CC(=O)O)OCc2cc(Br)ccc2O1
InChIInChI=1S/C11H11BrO4/c1-11(5-10(13)14)15-6-7-4-8(12)2-3-9(7)16-11/h2-4H,5-6H2,1H3,(H,13,14)
InChIKeyXQLZFFHSVWBVAF-UHFFFAOYSA-N
MW287.11 g/mol
LogP2.55
Rot. Bonds2

About 2-(6-bromo-2-methyl-4H-1,3-benzodioxin-2-yl)acetic acid

2-(6-bromo-2-methyl-4H-1,3-benzodioxin-2-yl)acetic acid (PubChem CID 115062931) has the molecular formula C11H11BrO4 and a molecular weight of 287.11 g/mol. Its IUPAC name is 2-(6-bromo-2-methyl-4H-1,3-benzodioxin-2-yl)acetic acid.

Molecular Properties

Compound Name2-(6-bromo-2-methyl-4H-1,3-benzodioxin-2-yl)acetic acid
PubChem CID115062931
Molecular FormulaC11H11BrO4
Molecular Weight287.11 g/mol
Exact Mass285.98
IUPAC Name2-(6-bromo-2-methyl-4H-1,3-benzodioxin-2-yl)acetic acid
SMILESCC1(CC(=O)O)OCc2cc(Br)ccc2O1
InChIInChI=1S/C11H11BrO4/c1-11(5-10(13)14)15-6-7-4-8(12)2-3-9(7)16-11/h2-4H,5-6H2,1H3,(H,13,14)
InChIKeyXQLZFFHSVWBVAF-UHFFFAOYSA-N
XLogP2.55
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.11
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[6-bromo-2-(dimethylamino)-3,4-dihydro-1H-naphthalen-2-yl]acetic acid
CID 64527960
6-bromo-3',3'-dimethylspiro[4H-1,3-benzodioxine-2,1'-cyclohexane]
CID 10710133
2-(6-bromo-4-hydroxy-2,3-dihydrochromen-4-yl)acetic acid
CID 83763635
1-(6-bromospiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl)-2-(4-methoxyphenyl)ethanone
CID 126473582
6-bromo-4-methyl-2,3-dihydrochromene-4-carboxylic acid
CID 84730081
[acetyloxy-(2-butyl-2-methyl-4H-1,3-benzodioxin-6-yl)-methylsilyl] acetate
CID 164816304
dichloro-(2-ethyl-2-methyl-4H-1,3-benzodioxin-6-yl)silane
CID 164816242
3-(2,6-dimethyl-4H-1,3-benzodioxin-2-yl)propan-1-amine
CID 115062918
[(1'R,2R,2'R,5'S)-2',5,5'-tribromo-2',4',4'-trimethylspiro[3H-1-benzofuran-2,3'-cyclohexane]-1'-yl] acetate
CID 163052248
2-[2-(1-aminoethyl)-6-bromo-3,4-dihydro-1H-naphthalen-2-yl]acetic acid
CID 66099185
2-[2-[(2-amino-5-bromophenyl)methyl]-1,3-dioxolan-2-yl]acetic acid
CID 138688059
CID 165001242
CID 165001242

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-2-methyl-4H-1,3-benzodioxin-2-yl)acetic acid?
The IUPAC name of 2-(6-bromo-2-methyl-4H-1,3-benzodioxin-2-yl)acetic acid (CID 115062931) is 2-(6-bromo-2-methyl-4H-1,3-benzodioxin-2-yl)acetic acid.
What is the SMILES notation for 2-(6-bromo-2-methyl-4H-1,3-benzodioxin-2-yl)acetic acid?
The canonical SMILES for 2-(6-bromo-2-methyl-4H-1,3-benzodioxin-2-yl)acetic acid is CC1(CC(=O)O)OCc2cc(Br)ccc2O1.
What is the InChIKey of 2-(6-bromo-2-methyl-4H-1,3-benzodioxin-2-yl)acetic acid?
The InChIKey is XQLZFFHSVWBVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO4/c1-11(5-10(13)14)15-6-7-4-8(12)2-3-9(7)16-11/h2-4H,5-6H2,1H3,(H,13,14).
What are the key properties of 2-(6-bromo-2-methyl-4H-1,3-benzodioxin-2-yl)acetic acid?
2-(6-bromo-2-methyl-4H-1,3-benzodioxin-2-yl)acetic acid has a molecular weight of 287.11 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-2-methyl-4H-1,3-benzodioxin-2-yl)acetic acid is sourced from PubChem (CID 115062931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).