7-hydroxy-2-oxo-1,3-benzodioxole-5-carboxylic acid

C8H4O6 — CID 82254180

IUPAC7-hydroxy-2-oxo-1,3-benzodioxole-5-carboxylic acid
SMILESO=C(O)c1cc(O)c2oc(=O)oc2c1
InChIInChI=1S/C8H4O6/c9-4-1-3(7(10)11)2-5-6(4)14-8(12)13-5/h1-2,9H,(H,10,11)
InChIKeyPHEDSZNJFFEKLL-UHFFFAOYSA-N
MW196.11 g/mol
LogP0.79
Rot. Bonds1

About 7-hydroxy-2-oxo-1,3-benzodioxole-5-carboxylic acid

7-hydroxy-2-oxo-1,3-benzodioxole-5-carboxylic acid (PubChem CID 82254180) has the molecular formula C8H4O6 and a molecular weight of 196.11 g/mol. Its IUPAC name is 7-hydroxy-2-oxo-1,3-benzodioxole-5-carboxylic acid.

Molecular Properties

Compound Name7-hydroxy-2-oxo-1,3-benzodioxole-5-carboxylic acid
PubChem CID82254180
Molecular FormulaC8H4O6
Molecular Weight196.11 g/mol
Exact Mass196.00
IUPAC Name7-hydroxy-2-oxo-1,3-benzodioxole-5-carboxylic acid
SMILESO=C(O)c1cc(O)c2oc(=O)oc2c1
InChIInChI=1S/C8H4O6/c9-4-1-3(7(10)11)2-5-6(4)14-8(12)13-5/h1-2,9H,(H,10,11)
InChIKeyPHEDSZNJFFEKLL-UHFFFAOYSA-N
XLogP0.79
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.11
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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silane;3,4,5-trihydroxybenzoic acid
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CID 175210163
strontium;hydride;3,4,5-trihydroxybenzoic acid
CID 173029021
magnesium;hydride;3,4,5-trihydroxybenzoic acid
CID 173071823
4-amino-3,5-dihydroxybenzoic acid
CID 51346171
4-hydroxy-2-propan-2-yl-1,3-benzoxazole-6-carboxylic acid
CID 105477004
tetrakis(4-carboxy-2,6-dihydroxyphenolate);tin(4+)
CID 175913194
strontium;hydride;lanthanum;3,4,5-trihydroxybenzoic acid
CID 173027938

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-2-oxo-1,3-benzodioxole-5-carboxylic acid?
The IUPAC name of 7-hydroxy-2-oxo-1,3-benzodioxole-5-carboxylic acid (CID 82254180) is 7-hydroxy-2-oxo-1,3-benzodioxole-5-carboxylic acid.
What is the SMILES notation for 7-hydroxy-2-oxo-1,3-benzodioxole-5-carboxylic acid?
The canonical SMILES for 7-hydroxy-2-oxo-1,3-benzodioxole-5-carboxylic acid is O=C(O)c1cc(O)c2oc(=O)oc2c1.
What is the InChIKey of 7-hydroxy-2-oxo-1,3-benzodioxole-5-carboxylic acid?
The InChIKey is PHEDSZNJFFEKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4O6/c9-4-1-3(7(10)11)2-5-6(4)14-8(12)13-5/h1-2,9H,(H,10,11).
What are the key properties of 7-hydroxy-2-oxo-1,3-benzodioxole-5-carboxylic acid?
7-hydroxy-2-oxo-1,3-benzodioxole-5-carboxylic acid has a molecular weight of 196.11 g/mol, XLogP of 0.79, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-2-oxo-1,3-benzodioxole-5-carboxylic acid is sourced from PubChem (CID 82254180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).