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

C10H10O4 — CID 4639352

IUPAC2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
SMILESCC1Oc2ccccc2OC1C(=O)O
InChIInChI=1S/C10H10O4/c1-6-9(10(11)12)14-8-5-3-2-4-7(8)13-6/h2-6,9H,1H3,(H,11,12)
InChIKeyPBEHOGACXXHTFO-UHFFFAOYSA-N
MW194.19 g/mol
LogP1.30
Rot. Bonds1

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

2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid (PubChem CID 4639352) has the molecular formula C10H10O4 and a molecular weight of 194.19 g/mol. Its IUPAC name is 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
PubChem CID4639352
Molecular FormulaC10H10O4
Molecular Weight194.19 g/mol
Exact Mass194.06
IUPAC Name2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
SMILESCC1Oc2ccccc2OC1C(=O)O
InChIInChI=1S/C10H10O4/c1-6-9(10(11)12)14-8-5-3-2-4-7(8)13-6/h2-6,9H,1H3,(H,11,12)
InChIKeyPBEHOGACXXHTFO-UHFFFAOYSA-N
XLogP1.30
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid?
The IUPAC name of 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid (CID 4639352) is 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid.
What is the SMILES notation for 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid?
The canonical SMILES for 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid is CC1Oc2ccccc2OC1C(=O)O.
What is the InChIKey of 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid?
The InChIKey is PBEHOGACXXHTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4/c1-6-9(10(11)12)14-8-5-3-2-4-7(8)13-6/h2-6,9H,1H3,(H,11,12).
What are the key properties of 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid?
2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid has a molecular weight of 194.19 g/mol, XLogP of 1.30, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid is sourced from PubChem (CID 4639352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).