2-[1-(5-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]acetic acid

C13H13BrO4 — CID 117498112

IUPAC2-[1-(5-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]acetic acid
SMILESO=C(O)CC1(c2ccc3c(c2Br)OCCO3)CC1
InChIInChI=1S/C13H13BrO4/c14-11-8(13(3-4-13)7-10(15)16)1-2-9-12(11)18-6-5-17-9/h1-2H,3-7H2,(H,15,16)
InChIKeyQMQLACYEXDCOSE-UHFFFAOYSA-N
MW313.15 g/mol
LogP2.73
Rot. Bonds3

About 2-[1-(5-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]acetic acid

2-[1-(5-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]acetic acid (PubChem CID 117498112) has the molecular formula C13H13BrO4 and a molecular weight of 313.15 g/mol. Its IUPAC name is 2-[1-(5-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-(5-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]acetic acid
PubChem CID117498112
Molecular FormulaC13H13BrO4
Molecular Weight313.15 g/mol
Exact Mass312.00
IUPAC Name2-[1-(5-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]acetic acid
SMILESO=C(O)CC1(c2ccc3c(c2Br)OCCO3)CC1
InChIInChI=1S/C13H13BrO4/c14-11-8(13(3-4-13)7-10(15)16)1-2-9-12(11)18-6-5-17-9/h1-2H,3-7H2,(H,15,16)
InChIKeyQMQLACYEXDCOSE-UHFFFAOYSA-N
XLogP2.73
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[1-(5-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]acetic acid with MolForge

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Related Compounds

[1-(5-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methanamine
CID 117497247
2-[1-(7-bromo-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid
CID 117481526
2-[1-(4-chloro-1,3-benzodioxol-5-yl)cyclopropyl]acetic acid
CID 117389760
2-[1-(7-methyl-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid
CID 117340161
2-[1-(6-chloro-5-formyl-2,3-dihydro-1,4-benzodioxin-8-yl)cyclopropyl]acetic acid
CID 117477904
1-[1-(5-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]ethanamine
CID 117480230
2-[1-[7-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]cyclopropyl]acetic acid
CID 117445927
2-[1-(5-hydroxy-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid
CID 84798015
2-[1-(2-bromo-5-hydroxyphenyl)cyclopropyl]acetic acid
CID 84809237
2-(6-bromo-4-hydroxy-2,3-dihydrochromen-4-yl)acetic acid
CID 83763635
2-[1-(5-chloro-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid
CID 117389740
2-[1-(4-bromo-2-fluoro-3-methylphenyl)cyclopropyl]acetic acid
CID 117462835

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]acetic acid?
The IUPAC name of 2-[1-(5-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]acetic acid (CID 117498112) is 2-[1-(5-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-(5-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-(5-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]acetic acid is O=C(O)CC1(c2ccc3c(c2Br)OCCO3)CC1.
What is the InChIKey of 2-[1-(5-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]acetic acid?
The InChIKey is QMQLACYEXDCOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrO4/c14-11-8(13(3-4-13)7-10(15)16)1-2-9-12(11)18-6-5-17-9/h1-2H,3-7H2,(H,15,16).
What are the key properties of 2-[1-(5-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]acetic acid?
2-[1-(5-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]acetic acid has a molecular weight of 313.15 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]acetic acid is sourced from PubChem (CID 117498112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).