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

C9H8O4 — CID 2758833

IUPAC2,3-dihydro-1,4-benzodioxine-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C9H8O4/c10-9(11)6-1-2-7-8(5-6)13-4-3-12-7/h1-2,5H,3-4H2,(H,10,11)
InChIKeyJWZQJTGQFHIRFQ-UHFFFAOYSA-N
MW180.16 g/mol
LogP1.16
Rot. Bonds1

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

2,3-dihydro-1,4-benzodioxine-6-carboxylic acid (PubChem CID 2758833) has the molecular formula C9H8O4 and a molecular weight of 180.16 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxine-6-carboxylic acid.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxine-6-carboxylic acid
PubChem CID2758833
Molecular FormulaC9H8O4
Molecular Weight180.16 g/mol
Exact Mass180.04
IUPAC Name2,3-dihydro-1,4-benzodioxine-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C9H8O4/c10-9(11)6-1-2-7-8(5-6)13-4-3-12-7/h1-2,5H,3-4H2,(H,10,11)
InChIKeyJWZQJTGQFHIRFQ-UHFFFAOYSA-N
XLogP1.16
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 ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Vanillic Acid
CID 8468
Ethylvanillin
CID 8467
Syringic Acid
CID 10742
Homovanillic Acid
CID 1738
Veratric Acid
CID 7121
3,4,5-Trimethoxybenzoic Acid
CID 8357
Ethyl 3,4-Dihydroxybenzoate
CID 77547
1,3-Benzodioxole-5-carboxylic acid
CID 7196
Vanillin isobutyrate
CID 539829
Vanillin acetate
CID 61229
Methyl Vanillate
CID 19844
Digallic Acid
CID 341

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxine-6-carboxylic acid?
The IUPAC name of 2,3-dihydro-1,4-benzodioxine-6-carboxylic acid (CID 2758833) is 2,3-dihydro-1,4-benzodioxine-6-carboxylic acid.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxine-6-carboxylic acid?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxine-6-carboxylic acid is O=C(O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxine-6-carboxylic acid?
The InChIKey is JWZQJTGQFHIRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4/c10-9(11)6-1-2-7-8(5-6)13-4-3-12-7/h1-2,5H,3-4H2,(H,10,11).
What are the key properties of 2,3-dihydro-1,4-benzodioxine-6-carboxylic acid?
2,3-dihydro-1,4-benzodioxine-6-carboxylic acid has a molecular weight of 180.16 g/mol, XLogP of 1.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxine-6-carboxylic acid is sourced from PubChem (CID 2758833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).