3,4-dihydro-1,2-benzodioxine-6-carboxylic acid

C9H8O4 — CID 174794354

IUPAC3,4-dihydro-1,2-benzodioxine-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CCOO2
InChIInChI=1S/C9H8O4/c10-9(11)7-1-2-8-6(5-7)3-4-12-13-8/h1-2,5H,3-4H2,(H,10,11)
InChIKeyTWSLOKIEVVCYLQ-UHFFFAOYSA-N
MW180.16 g/mol
LogP1.25
Rot. Bonds1

About 3,4-dihydro-1,2-benzodioxine-6-carboxylic acid

3,4-dihydro-1,2-benzodioxine-6-carboxylic acid (PubChem CID 174794354) has the molecular formula C9H8O4 and a molecular weight of 180.16 g/mol. Its IUPAC name is 3,4-dihydro-1,2-benzodioxine-6-carboxylic acid.

Molecular Properties

Compound Name3,4-dihydro-1,2-benzodioxine-6-carboxylic acid
PubChem CID174794354
Molecular FormulaC9H8O4
Molecular Weight180.16 g/mol
Exact Mass180.04
IUPAC Name3,4-dihydro-1,2-benzodioxine-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CCOO2
InChIInChI=1S/C9H8O4/c10-9(11)7-1-2-8-6(5-7)3-4-12-13-8/h1-2,5H,3-4H2,(H,10,11)
InChIKeyTWSLOKIEVVCYLQ-UHFFFAOYSA-N
XLogP1.25
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 51.25
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

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CID 11954011
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CID 11184361
4-Hydroxy-3-methylbenzaldehyde
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CID 5280844

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1,2-benzodioxine-6-carboxylic acid?
The IUPAC name of 3,4-dihydro-1,2-benzodioxine-6-carboxylic acid (CID 174794354) is 3,4-dihydro-1,2-benzodioxine-6-carboxylic acid.
What is the SMILES notation for 3,4-dihydro-1,2-benzodioxine-6-carboxylic acid?
The canonical SMILES for 3,4-dihydro-1,2-benzodioxine-6-carboxylic acid is O=C(O)c1ccc2c(c1)CCOO2.
What is the InChIKey of 3,4-dihydro-1,2-benzodioxine-6-carboxylic acid?
The InChIKey is TWSLOKIEVVCYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4/c10-9(11)7-1-2-8-6(5-7)3-4-12-13-8/h1-2,5H,3-4H2,(H,10,11).
What are the key properties of 3,4-dihydro-1,2-benzodioxine-6-carboxylic acid?
3,4-dihydro-1,2-benzodioxine-6-carboxylic acid has a molecular weight of 180.16 g/mol, XLogP of 1.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1,2-benzodioxine-6-carboxylic acid is sourced from PubChem (CID 174794354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).