2-[1-(7-bromo-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid

C12H11BrO4 — CID 117481526

IUPAC2-[1-(7-bromo-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid
SMILESO=C(O)CC1(c2ccc(Br)c3c2OCO3)CC1
InChIInChI=1S/C12H11BrO4/c13-8-2-1-7(10-11(8)17-6-16-10)12(3-4-12)5-9(14)15/h1-2H,3-6H2,(H,14,15)
InChIKeyKQKPACDWOOAIIB-UHFFFAOYSA-N
MW299.12 g/mol
LogP2.68
Rot. Bonds3

About 2-[1-(7-bromo-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid

2-[1-(7-bromo-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid (PubChem CID 117481526) has the molecular formula C12H11BrO4 and a molecular weight of 299.12 g/mol. Its IUPAC name is 2-[1-(7-bromo-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-(7-bromo-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid
PubChem CID117481526
Molecular FormulaC12H11BrO4
Molecular Weight299.12 g/mol
Exact Mass297.98
IUPAC Name2-[1-(7-bromo-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid
SMILESO=C(O)CC1(c2ccc(Br)c3c2OCO3)CC1
InChIInChI=1S/C12H11BrO4/c13-8-2-1-7(10-11(8)17-6-16-10)12(3-4-12)5-9(14)15/h1-2H,3-6H2,(H,14,15)
InChIKeyKQKPACDWOOAIIB-UHFFFAOYSA-N
XLogP2.68
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.12
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(7-methyl-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid
CID 117340161
2-[1-(4-chloro-1,3-benzodioxol-5-yl)cyclopropyl]acetic acid
CID 117389760
2-[1-(5-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]acetic acid
CID 117498112
1-(7-bromo-1,3-benzodioxol-4-yl)cyclopropan-1-amine
CID 117393166
2-[1-(2-bromo-5-hydroxyphenyl)cyclopropyl]acetic acid
CID 84809237
2-[1-(4-bromo-2-fluoro-3-methylphenyl)cyclopropyl]acetic acid
CID 117462835
2-[1-(2,2-dimethyl-1,3-benzoxathiol-7-yl)cyclopropyl]acetic acid
CID 117415580
2-[1-(5-hydroxy-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid
CID 84798015
2-[1-(5-chloro-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid
CID 117389740
2-[1-[5-bromo-2-(methoxymethyl)phenyl]cyclopropyl]acetic acid
CID 117481724
2-[1-(5-bromo-2,4-dimethylphenyl)cyclopropyl]acetic acid
CID 84812580
2-[1-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]cyclopropyl]acetic acid
CID 117419408

Frequently Asked Questions

What is the IUPAC name of 2-[1-(7-bromo-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid?
The IUPAC name of 2-[1-(7-bromo-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid (CID 117481526) is 2-[1-(7-bromo-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-(7-bromo-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-(7-bromo-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid is O=C(O)CC1(c2ccc(Br)c3c2OCO3)CC1.
What is the InChIKey of 2-[1-(7-bromo-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid?
The InChIKey is KQKPACDWOOAIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrO4/c13-8-2-1-7(10-11(8)17-6-16-10)12(3-4-12)5-9(14)15/h1-2H,3-6H2,(H,14,15).
What are the key properties of 2-[1-(7-bromo-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid?
2-[1-(7-bromo-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid has a molecular weight of 299.12 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(7-bromo-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid is sourced from PubChem (CID 117481526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).