3-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid

C12H13BrO4 — CID 117484741

IUPAC3-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid
SMILESO=C(O)CCc1cc2c(cc1Br)OCCCO2
InChIInChI=1S/C12H13BrO4/c13-9-7-11-10(16-4-1-5-17-11)6-8(9)2-3-12(14)15/h6-7H,1-5H2,(H,14,15)
InChIKeyVKKMERCUOFNWFH-UHFFFAOYSA-N
MW301.14 g/mol
LogP2.63
Rot. Bonds3

About 3-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid

3-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid (PubChem CID 117484741) has the molecular formula C12H13BrO4 and a molecular weight of 301.14 g/mol. Its IUPAC name is 3-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid.

Molecular Properties

Compound Name3-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid
PubChem CID117484741
Molecular FormulaC12H13BrO4
Molecular Weight301.14 g/mol
Exact Mass300.00
IUPAC Name3-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid
SMILESO=C(O)CCc1cc2c(cc1Br)OCCCO2
InChIInChI=1S/C12H13BrO4/c13-9-7-11-10(16-4-1-5-17-11)6-8(9)2-3-12(14)15/h6-7H,1-5H2,(H,14,15)
InChIKeyVKKMERCUOFNWFH-UHFFFAOYSA-N
XLogP2.63
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 ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)butanoic acid
CID 117388535
3-(6-bromo-1,3-benzodioxol-5-yl)-N,N-dimethylpropanamide
CID 121002967
3-(5-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid
CID 117487772
3-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid
CID 84699356
3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)propanal
CID 117430265
4-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methylbutan-1-amine
CID 65305528
2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethanamine
CID 82050877
3-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)propanoic acid
CID 43114624
3-(7-bromo-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
CID 117484732
3-(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)propanoic acid
CID 117469937
3-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 117490209
3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropanoic acid
CID 117484693

Frequently Asked Questions

What is the IUPAC name of 3-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid?
The IUPAC name of 3-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid (CID 117484741) is 3-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid.
What is the SMILES notation for 3-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid?
The canonical SMILES for 3-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid is O=C(O)CCc1cc2c(cc1Br)OCCCO2.
What is the InChIKey of 3-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid?
The InChIKey is VKKMERCUOFNWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO4/c13-9-7-11-10(16-4-1-5-17-11)6-8(9)2-3-12(14)15/h6-7H,1-5H2,(H,14,15).
What are the key properties of 3-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid?
3-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid has a molecular weight of 301.14 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid is sourced from PubChem (CID 117484741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).