1,2-benzodioxine-4-carboxylic acid

C9H6O4 — CID 87303775

IUPAC1,2-benzodioxine-4-carboxylic acid
SMILESO=C(O)C1=COOc2ccccc21
InChIInChI=1S/C9H6O4/c10-9(11)7-5-12-13-8-4-2-1-3-6(7)8/h1-5H,(H,10,11)
InChIKeyNUJPODCMOXIALX-UHFFFAOYSA-N
MW178.14 g/mol
LogP1.44
Rot. Bonds1

About 1,2-benzodioxine-4-carboxylic acid

1,2-benzodioxine-4-carboxylic acid (PubChem CID 87303775) has the molecular formula C9H6O4 and a molecular weight of 178.14 g/mol. Its IUPAC name is 1,2-benzodioxine-4-carboxylic acid.

Molecular Properties

Compound Name1,2-benzodioxine-4-carboxylic acid
PubChem CID87303775
Molecular FormulaC9H6O4
Molecular Weight178.14 g/mol
Exact Mass178.03
IUPAC Name1,2-benzodioxine-4-carboxylic acid
SMILESO=C(O)C1=COOc2ccccc21
InChIInChI=1S/C9H6O4/c10-9(11)7-5-12-13-8-4-2-1-3-6(7)8/h1-5H,(H,10,11)
InChIKeyNUJPODCMOXIALX-UHFFFAOYSA-N
XLogP1.44
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.14
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

benzo[b][1]benzoxepine-5-carboxylic acid
CID 101334283
1,2,3-benzodioxazine-4-carboxylic acid
CID 151661649
2-benzo[d][1]benzoxepin-7-yl-2-oxoacetic acid
CID 67540525
4-chlorobenzo[b][1]benzoxepine-6-carboxylic acid
CID 18663598
[1]benzoxepino[3,2-c]pyridine-6-carboxylic acid
CID 68887653
2-(2H-chromen-4-yl)-2-oxoacetic acid
CID 175857697
3,3-dimethylindene-1-carboxylic acid
CID 82075339
CID 102252121
CID 102252121
carbamic acid;2,3-dihydro-1,4-benzodioxine
CID 67613608
2-(2-carboxyphenyl)benzoic acid;cobalt
CID 159898458
anthracene-9,10-dione;carbamic acid
CID 70556478
4-oxo-2,3-dihydrochromene-3-carboxylic acid
CID 68674763

Frequently Asked Questions

What is the IUPAC name of 1,2-benzodioxine-4-carboxylic acid?
The IUPAC name of 1,2-benzodioxine-4-carboxylic acid (CID 87303775) is 1,2-benzodioxine-4-carboxylic acid.
What is the SMILES notation for 1,2-benzodioxine-4-carboxylic acid?
The canonical SMILES for 1,2-benzodioxine-4-carboxylic acid is O=C(O)C1=COOc2ccccc21.
What is the InChIKey of 1,2-benzodioxine-4-carboxylic acid?
The InChIKey is NUJPODCMOXIALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O4/c10-9(11)7-5-12-13-8-4-2-1-3-6(7)8/h1-5H,(H,10,11).
What are the key properties of 1,2-benzodioxine-4-carboxylic acid?
1,2-benzodioxine-4-carboxylic acid has a molecular weight of 178.14 g/mol, XLogP of 1.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-benzodioxine-4-carboxylic acid is sourced from PubChem (CID 87303775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).