2,3,5,6-tetrahydro-1,4-benzodioxine-5-carboxylic acid

C9H10O4 — CID 140523622

IUPAC2,3,5,6-tetrahydro-1,4-benzodioxine-5-carboxylic acid
SMILESO=C(O)C1CC=CC2=C1OCCO2
InChIInChI=1S/C9H10O4/c10-9(11)6-2-1-3-7-8(6)13-5-4-12-7/h1,3,6H,2,4-5H2,(H,10,11)
InChIKeyOFGWUGZQULNZRV-UHFFFAOYSA-N
MW182.17 g/mol
LogP0.91
Rot. Bonds1

About 2,3,5,6-tetrahydro-1,4-benzodioxine-5-carboxylic acid

2,3,5,6-tetrahydro-1,4-benzodioxine-5-carboxylic acid (PubChem CID 140523622) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is 2,3,5,6-tetrahydro-1,4-benzodioxine-5-carboxylic acid.

Molecular Properties

Compound Name2,3,5,6-tetrahydro-1,4-benzodioxine-5-carboxylic acid
PubChem CID140523622
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Name2,3,5,6-tetrahydro-1,4-benzodioxine-5-carboxylic acid
SMILESO=C(O)C1CC=CC2=C1OCCO2
InChIInChI=1S/C9H10O4/c10-9(11)6-2-1-3-7-8(6)13-5-4-12-7/h1,3,6H,2,4-5H2,(H,10,11)
InChIKeyOFGWUGZQULNZRV-UHFFFAOYSA-N
XLogP0.91
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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(1R)-2-methylidenecyclopropane-1-carboxylic acid
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(7S)-6,7-dihydro-5H-pyrano[2,3-d][1,3]thiazole-7-carboxylic acid
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butanedioic acid;(6Z)-2,3-dihydro-1,4-dioxocine-5,8-dione
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(2S)-6-oxo-2,3-dihydro-1H-pyridine-2-carboxylic acid
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1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxylic acid
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(4aR,8S,8aR)-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxylic acid
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6-carbamoyl-2-methylidenecyclohex-3-ene-1-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrahydro-1,4-benzodioxine-5-carboxylic acid?
The IUPAC name of 2,3,5,6-tetrahydro-1,4-benzodioxine-5-carboxylic acid (CID 140523622) is 2,3,5,6-tetrahydro-1,4-benzodioxine-5-carboxylic acid.
What is the SMILES notation for 2,3,5,6-tetrahydro-1,4-benzodioxine-5-carboxylic acid?
The canonical SMILES for 2,3,5,6-tetrahydro-1,4-benzodioxine-5-carboxylic acid is O=C(O)C1CC=CC2=C1OCCO2.
What is the InChIKey of 2,3,5,6-tetrahydro-1,4-benzodioxine-5-carboxylic acid?
The InChIKey is OFGWUGZQULNZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4/c10-9(11)6-2-1-3-7-8(6)13-5-4-12-7/h1,3,6H,2,4-5H2,(H,10,11).
What are the key properties of 2,3,5,6-tetrahydro-1,4-benzodioxine-5-carboxylic acid?
2,3,5,6-tetrahydro-1,4-benzodioxine-5-carboxylic acid has a molecular weight of 182.17 g/mol, XLogP of 0.91, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrahydro-1,4-benzodioxine-5-carboxylic acid is sourced from PubChem (CID 140523622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).