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

C12H13BrO4 — CID 117484732

IUPAC3-(7-bromo-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
SMILESCc1c(Br)cc2c(c1CCC(=O)O)OCCO2
InChIInChI=1S/C12H13BrO4/c1-7-8(2-3-11(14)15)12-10(6-9(7)13)16-4-5-17-12/h6H,2-5H2,1H3,(H,14,15)
InChIKeyFPNKVCHMAWJTFH-UHFFFAOYSA-N
MW301.14 g/mol
LogP2.55
Rot. Bonds3

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

3-(7-bromo-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid (PubChem CID 117484732) has the molecular formula C12H13BrO4 and a molecular weight of 301.14 g/mol. Its IUPAC name is 3-(7-bromo-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid.

Molecular Properties

Compound Name3-(7-bromo-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
PubChem CID117484732
Molecular FormulaC12H13BrO4
Molecular Weight301.14 g/mol
Exact Mass300.00
IUPAC Name3-(7-bromo-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
SMILESCc1c(Br)cc2c(c1CCC(=O)O)OCCO2
InChIInChI=1S/C12H13BrO4/c1-7-8(2-3-11(14)15)12-10(6-9(7)13)16-4-5-17-12/h6H,2-5H2,1H3,(H,14,15)
InChIKeyFPNKVCHMAWJTFH-UHFFFAOYSA-N
XLogP2.55
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 ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(6,7-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
CID 117344506
3-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 117490209
(7-bromo-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)methanol
CID 117400769
3-(7-fluoro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
CID 84703227
3-(6-chloro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
CID 117434365
2-(7-bromo-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)acetonitrile
CID 117423660
3-(5-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid
CID 117487772
2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)oxy]acetic acid
CID 121210349
2-(5,6-dimethyl-2,3-dihydro-1,4-benzodioxin-7-yl)acetic acid
CID 117317862
4-(5,6-dimethyl-1,3-benzodioxol-4-yl)butanoic acid
CID 117344729
3-(5-bromo-2-methoxy-3,6-dimethylphenyl)propanoic acid
CID 84814002
3-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid
CID 117484741

Frequently Asked Questions

What is the IUPAC name of 3-(7-bromo-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid?
The IUPAC name of 3-(7-bromo-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid (CID 117484732) is 3-(7-bromo-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid.
What is the SMILES notation for 3-(7-bromo-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid?
The canonical SMILES for 3-(7-bromo-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid is Cc1c(Br)cc2c(c1CCC(=O)O)OCCO2.
What is the InChIKey of 3-(7-bromo-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid?
The InChIKey is FPNKVCHMAWJTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO4/c1-7-8(2-3-11(14)15)12-10(6-9(7)13)16-4-5-17-12/h6H,2-5H2,1H3,(H,14,15).
What are the key properties of 3-(7-bromo-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid?
3-(7-bromo-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid has a molecular weight of 301.14 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-bromo-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid is sourced from PubChem (CID 117484732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).