1-(6-bromo-4H-1,3-benzodioxin-8-yl)cyclobutane-1-carboxylic acid

C13H13BrO4 — CID 117498058

IUPAC1-(6-bromo-4H-1,3-benzodioxin-8-yl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(c2cc(Br)cc3c2OCOC3)CCC1
InChIInChI=1S/C13H13BrO4/c14-9-4-8-6-17-7-18-11(8)10(5-9)13(12(15)16)2-1-3-13/h4-5H,1-3,6-7H2,(H,15,16)
InChIKeyJCUXINJEMOTGOA-UHFFFAOYSA-N
MW313.15 g/mol
LogP2.82
Rot. Bonds2

About 1-(6-bromo-4H-1,3-benzodioxin-8-yl)cyclobutane-1-carboxylic acid

1-(6-bromo-4H-1,3-benzodioxin-8-yl)cyclobutane-1-carboxylic acid (PubChem CID 117498058) has the molecular formula C13H13BrO4 and a molecular weight of 313.15 g/mol. Its IUPAC name is 1-(6-bromo-4H-1,3-benzodioxin-8-yl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(6-bromo-4H-1,3-benzodioxin-8-yl)cyclobutane-1-carboxylic acid
PubChem CID117498058
Molecular FormulaC13H13BrO4
Molecular Weight313.15 g/mol
Exact Mass312.00
IUPAC Name1-(6-bromo-4H-1,3-benzodioxin-8-yl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(c2cc(Br)cc3c2OCOC3)CCC1
InChIInChI=1S/C13H13BrO4/c14-9-4-8-6-17-7-18-11(8)10(5-9)13(12(15)16)2-1-3-13/h4-5H,1-3,6-7H2,(H,15,16)
InChIKeyJCUXINJEMOTGOA-UHFFFAOYSA-N
XLogP2.82
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(6-chloro-4H-1,3-benzodioxin-8-yl)cyclopentane-1-carboxylic acid
CID 117454296
1-(6-bromo-4H-1,3-benzodioxin-8-yl)cyclobutan-1-amine
CID 117456869
6-bromo-4H-1,3-benzodioxine-8-carboxylic acid
CID 83901717
1-(6-chloro-4H-1,3-benzodioxin-7-yl)cyclobutane-1-carboxylic acid
CID 117425098
1-(6-fluoro-4H-1,3-benzodioxin-7-yl)cyclopentane-1-carboxylic acid
CID 117419384
1-[(6-bromo-4H-1,3-benzodioxin-8-yl)methyl]cyclopropan-1-ol
CID 117458860
1-(5-bromo-3-fluoro-2-hydroxyphenyl)cyclobutane-1-carboxylic acid
CID 117466689
1-(7-chloro-6-hydroxy-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylic acid
CID 117429545
1-(6-chloro-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylic acid
CID 117389694
1-(6-hydroxy-1,3-dihydro-2-benzofuran-5-yl)cyclohexane-1-carboxylic acid
CID 117410085
2-[1-(6-chloro-4H-1,3-benzodioxin-8-yl)cyclopropyl]acetic acid
CID 117425149
1-(7-bromo-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid
CID 117458701

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-4H-1,3-benzodioxin-8-yl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(6-bromo-4H-1,3-benzodioxin-8-yl)cyclobutane-1-carboxylic acid (CID 117498058) is 1-(6-bromo-4H-1,3-benzodioxin-8-yl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(6-bromo-4H-1,3-benzodioxin-8-yl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(6-bromo-4H-1,3-benzodioxin-8-yl)cyclobutane-1-carboxylic acid is O=C(O)C1(c2cc(Br)cc3c2OCOC3)CCC1.
What is the InChIKey of 1-(6-bromo-4H-1,3-benzodioxin-8-yl)cyclobutane-1-carboxylic acid?
The InChIKey is JCUXINJEMOTGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrO4/c14-9-4-8-6-17-7-18-11(8)10(5-9)13(12(15)16)2-1-3-13/h4-5H,1-3,6-7H2,(H,15,16).
What are the key properties of 1-(6-bromo-4H-1,3-benzodioxin-8-yl)cyclobutane-1-carboxylic acid?
1-(6-bromo-4H-1,3-benzodioxin-8-yl)cyclobutane-1-carboxylic acid has a molecular weight of 313.15 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-4H-1,3-benzodioxin-8-yl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117498058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).