7-bromo-1,3-benzodioxole-5-carboxylic acid

C8H5BrO4 — CID 4739141

IUPAC7-bromo-1,3-benzodioxole-5-carboxylic acid
SMILESO=C(O)c1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C8H5BrO4/c9-5-1-4(8(10)11)2-6-7(5)13-3-12-6/h1-2H,3H2,(H,10,11)
InChIKeyHLQBEIBAXJNCPT-UHFFFAOYSA-N
MW245.03 g/mol
LogP1.88
Rot. Bonds1

About 7-bromo-1,3-benzodioxole-5-carboxylic acid

7-bromo-1,3-benzodioxole-5-carboxylic acid (PubChem CID 4739141) has the molecular formula C8H5BrO4 and a molecular weight of 245.03 g/mol. Its IUPAC name is 7-bromo-1,3-benzodioxole-5-carboxylic acid.

Molecular Properties

Compound Name7-bromo-1,3-benzodioxole-5-carboxylic acid
PubChem CID4739141
Molecular FormulaC8H5BrO4
Molecular Weight245.03 g/mol
Exact Mass243.94
IUPAC Name7-bromo-1,3-benzodioxole-5-carboxylic acid
SMILESO=C(O)c1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C8H5BrO4/c9-5-1-4(8(10)11)2-6-7(5)13-3-12-6/h1-2H,3H2,(H,10,11)
InChIKeyHLQBEIBAXJNCPT-UHFFFAOYSA-N
XLogP1.88
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.03
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(7-bromo-1,3-benzodioxol-5-yl)-(4-phenylpiperazin-1-yl)methanone
CID 167956101
2-[1-[(7-bromo-1,3-benzodioxole-5-carbonyl)amino]cyclobutyl]acetic acid
CID 120686827
1-(7-bromo-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid
CID 117458701
2-[2-[(7-bromo-1,3-benzodioxole-5-carbonyl)amino]ethylsulfanyl]acetic acid
CID 120687639
7-bromo-N-piperidin-4-yl-1,3-benzodioxole-5-carboxamide
CID 119389791
[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-(7-bromo-1,3-benzodioxol-5-yl)methanone
CID 125119881
(3Z)-7-bromo-2,5-dihydro-1,6-benzodioxocine-9-carboxylic acid;ethyl (3Z)-7-bromo-2,5-dihydro-1,6-benzodioxocine-9-carboxylate
CID 159550520
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 131177273
7-bromo-2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 83899521
7-bromo-1,3-benzodioxol-5-amine
CID 136574209
3-(7-bromo-1,3-benzodioxol-5-yl)-2-fluoro-3-hydroxypropanoic acid
CID 79366804
(3S)-3-amino-3-(7-bromo-1,3-benzodioxol-5-yl)propanoic acid
CID 61149784

Frequently Asked Questions

What is the IUPAC name of 7-bromo-1,3-benzodioxole-5-carboxylic acid?
The IUPAC name of 7-bromo-1,3-benzodioxole-5-carboxylic acid (CID 4739141) is 7-bromo-1,3-benzodioxole-5-carboxylic acid.
What is the SMILES notation for 7-bromo-1,3-benzodioxole-5-carboxylic acid?
The canonical SMILES for 7-bromo-1,3-benzodioxole-5-carboxylic acid is O=C(O)c1cc(Br)c2c(c1)OCO2.
What is the InChIKey of 7-bromo-1,3-benzodioxole-5-carboxylic acid?
The InChIKey is HLQBEIBAXJNCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrO4/c9-5-1-4(8(10)11)2-6-7(5)13-3-12-6/h1-2H,3H2,(H,10,11).
What are the key properties of 7-bromo-1,3-benzodioxole-5-carboxylic acid?
7-bromo-1,3-benzodioxole-5-carboxylic acid has a molecular weight of 245.03 g/mol, XLogP of 1.88, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1,3-benzodioxole-5-carboxylic acid is sourced from PubChem (CID 4739141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).