2-(6-bromo-5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid

C12H13BrO4 — CID 117484672

IUPAC2-(6-bromo-5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid
SMILESCc1c(Br)c(C(C)C(=O)O)cc2c1OCCO2
InChIInChI=1S/C12H13BrO4/c1-6(12(14)15)8-5-9-11(7(2)10(8)13)17-4-3-16-9/h5-6H,3-4H2,1-2H3,(H,14,15)
InChIKeyHMKPDEMZGXLFRF-UHFFFAOYSA-N
MW301.14 g/mol
LogP2.72
Rot. Bonds2

About 2-(6-bromo-5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid

2-(6-bromo-5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid (PubChem CID 117484672) has the molecular formula C12H13BrO4 and a molecular weight of 301.14 g/mol. Its IUPAC name is 2-(6-bromo-5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid.

Molecular Properties

Compound Name2-(6-bromo-5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid
PubChem CID117484672
Molecular FormulaC12H13BrO4
Molecular Weight301.14 g/mol
Exact Mass300.00
IUPAC Name2-(6-bromo-5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid
SMILESCc1c(Br)c(C(C)C(=O)O)cc2c1OCCO2
InChIInChI=1S/C12H13BrO4/c1-6(12(14)15)8-5-9-11(7(2)10(8)13)17-4-3-16-9/h5-6H,3-4H2,1-2H3,(H,14,15)
InChIKeyHMKPDEMZGXLFRF-UHFFFAOYSA-N
XLogP2.72
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(6,7-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
CID 117344615
2-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 117490198
2-(4-bromo-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)propanoic acid
CID 117484849
2-(5-chloro-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 117394998
3-amino-3-(6-bromo-7-methyl-1,3-benzodioxol-5-yl)propanoic acid
CID 117486124
2-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid
CID 117439139
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 131177273
2-(5,6-dimethyl-2,3-dihydro-1,4-benzodioxin-7-yl)acetic acid
CID 117317862
2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(propan-2-ylamino)acetic acid
CID 43754308
methyl 2-(6-bromo-7-methyl-1,3-benzodioxol-5-yl)-2-hydroxyacetate
CID 117487765
(2R)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid
CID 119244146
4-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,3-dimethyl-4-oxobutanoic acid
CID 79414504

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid?
The IUPAC name of 2-(6-bromo-5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid (CID 117484672) is 2-(6-bromo-5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid.
What is the SMILES notation for 2-(6-bromo-5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid?
The canonical SMILES for 2-(6-bromo-5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid is Cc1c(Br)c(C(C)C(=O)O)cc2c1OCCO2.
What is the InChIKey of 2-(6-bromo-5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid?
The InChIKey is HMKPDEMZGXLFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO4/c1-6(12(14)15)8-5-9-11(7(2)10(8)13)17-4-3-16-9/h5-6H,3-4H2,1-2H3,(H,14,15).
What are the key properties of 2-(6-bromo-5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid?
2-(6-bromo-5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid has a molecular weight of 301.14 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid is sourced from PubChem (CID 117484672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).