6-hydroxy-1,3-benzodioxole-4-carboxylic acid

C8H6O5 — CID 117278994

IUPAC6-hydroxy-1,3-benzodioxole-4-carboxylic acid
SMILESO=C(O)c1cc(O)cc2c1OCO2
InChIInChI=1S/C8H6O5/c9-4-1-5(8(10)11)7-6(2-4)12-3-13-7/h1-2,9H,3H2,(H,10,11)
InChIKeyRNXBVXKCYGTASL-UHFFFAOYSA-N
MW182.13 g/mol
LogP0.82
Rot. Bonds1

About 6-hydroxy-1,3-benzodioxole-4-carboxylic acid

6-hydroxy-1,3-benzodioxole-4-carboxylic acid (PubChem CID 117278994) has the molecular formula C8H6O5 and a molecular weight of 182.13 g/mol. Its IUPAC name is 6-hydroxy-1,3-benzodioxole-4-carboxylic acid.

Molecular Properties

Compound Name6-hydroxy-1,3-benzodioxole-4-carboxylic acid
PubChem CID117278994
Molecular FormulaC8H6O5
Molecular Weight182.13 g/mol
Exact Mass182.02
IUPAC Name6-hydroxy-1,3-benzodioxole-4-carboxylic acid
SMILESO=C(O)c1cc(O)cc2c1OCO2
InChIInChI=1S/C8H6O5/c9-4-1-5(8(10)11)7-6(2-4)12-3-13-7/h1-2,9H,3H2,(H,10,11)
InChIKeyRNXBVXKCYGTASL-UHFFFAOYSA-N
XLogP0.82
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.13
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-benzodioxole-5,6-dicarboxylic acid
CID 610879
4-(6-hydroxy-1,3-benzodioxol-4-yl)butanoic acid
CID 117321368
6-hydroxy-7-propyl-1,3-benzodioxole-5-carboxylic acid
CID 91665036
7-amino-6-chloro-1,3-benzodioxole-5-carboxylic acid
CID 84681314
1,3-benzodioxole-4-carboxylic acid;1,1'-biphenyl
CID 158637985
7-bromo-1,3-benzodioxole-5-carboxylic acid
CID 4739141
3-[[bis[(3-carboxy-2,5-dihydroxyphenyl)methyl]amino]methyl]-2,5-dihydroxybenzoic acid
CID 156760862
2-(6,7-difluoro-1,3-benzodioxole-5-carbonyl)benzoic acid
CID 22079252
2-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]-2-oxoacetic acid
CID 117361782
9-hydroxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid
CID 46872931
6-bromo-4H-1,3-benzodioxine-8-carboxylic acid
CID 83901717
methyl 6-amino-1,3-benzodioxole-4-carboxylate
CID 84665868

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-1,3-benzodioxole-4-carboxylic acid?
The IUPAC name of 6-hydroxy-1,3-benzodioxole-4-carboxylic acid (CID 117278994) is 6-hydroxy-1,3-benzodioxole-4-carboxylic acid.
What is the SMILES notation for 6-hydroxy-1,3-benzodioxole-4-carboxylic acid?
The canonical SMILES for 6-hydroxy-1,3-benzodioxole-4-carboxylic acid is O=C(O)c1cc(O)cc2c1OCO2.
What is the InChIKey of 6-hydroxy-1,3-benzodioxole-4-carboxylic acid?
The InChIKey is RNXBVXKCYGTASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O5/c9-4-1-5(8(10)11)7-6(2-4)12-3-13-7/h1-2,9H,3H2,(H,10,11).
What are the key properties of 6-hydroxy-1,3-benzodioxole-4-carboxylic acid?
6-hydroxy-1,3-benzodioxole-4-carboxylic acid has a molecular weight of 182.13 g/mol, XLogP of 0.82, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-1,3-benzodioxole-4-carboxylic acid is sourced from PubChem (CID 117278994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).