3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropanoic acid

C12H13BrO4 — CID 117484693

IUPAC3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropanoic acid
SMILESCC(Cc1cc2c(cc1Br)OCCO2)C(=O)O
InChIInChI=1S/C12H13BrO4/c1-7(12(14)15)4-8-5-10-11(6-9(8)13)17-3-2-16-10/h5-7H,2-4H2,1H3,(H,14,15)
InChIKeyNCMUYEWHDSANKS-UHFFFAOYSA-N
MW301.14 g/mol
LogP2.48
Rot. Bonds3

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

3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropanoic acid (PubChem CID 117484693) has the molecular formula C12H13BrO4 and a molecular weight of 301.14 g/mol. Its IUPAC name is 3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropanoic acid
PubChem CID117484693
Molecular FormulaC12H13BrO4
Molecular Weight301.14 g/mol
Exact Mass300.00
IUPAC Name3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropanoic acid
SMILESCC(Cc1cc2c(cc1Br)OCCO2)C(=O)O
InChIInChI=1S/C12H13BrO4/c1-7(12(14)15)4-8-5-10-11(6-9(8)13)17-3-2-16-10/h5-7H,2-4H2,1H3,(H,14,15)
InChIKeyNCMUYEWHDSANKS-UHFFFAOYSA-N
XLogP2.48
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propanoic acid
CID 117468767
2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-3-methylbutanoic acid
CID 105354251
2-methyl-3-(6-propan-2-yl-1,3-benzodioxol-5-yl)propanoic acid
CID 117378866
3-(5-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropanoic acid
CID 117428706
3-(7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)-2-methylpropanoic acid
CID 117383596
3-(2-bromo-4-methylphenyl)-2-methylpropanoic acid
CID 83731619
(2S)-2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propanamide
CID 94038365
(2S)-3-(2-bromo-4-ethylphenyl)-2-methylpropanoic acid
CID 129411362
3-(7,8-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)-2-methylpropanoic acid
CID 117378854
3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid
CID 19614615
2-amino-3-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 117381037
3-(5-bromo-2,3-difluoro-4-hydroxyphenyl)-2-methylpropanoic acid
CID 117475605

Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropanoic acid?
The IUPAC name of 3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropanoic acid (CID 117484693) is 3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropanoic acid is CC(Cc1cc2c(cc1Br)OCCO2)C(=O)O.
What is the InChIKey of 3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropanoic acid?
The InChIKey is NCMUYEWHDSANKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO4/c1-7(12(14)15)4-8-5-10-11(6-9(8)13)17-3-2-16-10/h5-7H,2-4H2,1H3,(H,14,15).
What are the key properties of 3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropanoic acid?
3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropanoic acid has a molecular weight of 301.14 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropanoic acid is sourced from PubChem (CID 117484693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).