potassium 2,3-dihydro-1,4-benzodioxine-3-carboxylate

C9H7KO4 — CID 19205447

IUPACpotassium 2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESO=C([O-])C1COc2ccccc2O1.[K+]
InChIInChI=1S/C9H8O4.K/c10-9(11)8-5-12-6-3-1-2-4-7(6)13-8;/h1-4,8H,5H2,(H,10,11);/q;+1/p-1
InChIKeyQWAFPDDIBMNSAO-UHFFFAOYSA-M
MW218.25 g/mol
LogP-3.42
Rot. Bonds1

About potassium 2,3-dihydro-1,4-benzodioxine-3-carboxylate

potassium 2,3-dihydro-1,4-benzodioxine-3-carboxylate (PubChem CID 19205447) has the molecular formula C9H7KO4 and a molecular weight of 218.25 g/mol. Its IUPAC name is potassium 2,3-dihydro-1,4-benzodioxine-3-carboxylate.

Molecular Properties

Compound Namepotassium 2,3-dihydro-1,4-benzodioxine-3-carboxylate
PubChem CID19205447
Molecular FormulaC9H7KO4
Molecular Weight218.25 g/mol
Exact Mass218.00
IUPAC Namepotassium 2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESO=C([O-])C1COc2ccccc2O1.[K+]
InChIInChI=1S/C9H8O4.K/c10-9(11)8-5-12-6-3-1-2-4-7(6)13-8;/h1-4,8H,5H2,(H,10,11);/q;+1/p-1
InChIKeyQWAFPDDIBMNSAO-UHFFFAOYSA-M
XLogP-3.42
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 5-3.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
CID 159952677
3-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-oxopropanoic acid
CID 170887001
2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]acetate
CID 7304761
(3S)-N,N-di(propan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 95989083
2,3-dihydro-1,4-benzodioxin-3-yl(oxolan-3-yl)methanone
CID 65351166
(2-chloro-4,5-difluorophenyl)-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 107475799
(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)urea
CID 60704410
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778831
3-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]oxypropyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7503554
(3S)-N-carbamoyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 95354893
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778829
potassium N-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamodithioate
CID 23710046

Frequently Asked Questions

What is the IUPAC name of potassium 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The IUPAC name of potassium 2,3-dihydro-1,4-benzodioxine-3-carboxylate (CID 19205447) is potassium 2,3-dihydro-1,4-benzodioxine-3-carboxylate.
What is the SMILES notation for potassium 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The canonical SMILES for potassium 2,3-dihydro-1,4-benzodioxine-3-carboxylate is O=C([O-])C1COc2ccccc2O1.[K+].
What is the InChIKey of potassium 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The InChIKey is QWAFPDDIBMNSAO-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H8O4.K/c10-9(11)8-5-12-6-3-1-2-4-7(6)13-8;/h1-4,8H,5H2,(H,10,11);/q;+1/p-1.
What are the key properties of potassium 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
potassium 2,3-dihydro-1,4-benzodioxine-3-carboxylate has a molecular weight of 218.25 g/mol, XLogP of -3.42, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2,3-dihydro-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 19205447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).