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

C10H9O4- — CID 78428488

IUPAC2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate
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)/p-1
InChIKeyPBEHOGACXXHTFO-UHFFFAOYSA-M
MW193.18 g/mol
LogP-0.04
Rot. Bonds1

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

2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate (PubChem CID 78428488) has the molecular formula C10H9O4- and a molecular weight of 193.18 g/mol. Its IUPAC name is 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate.

Molecular Properties

Compound Name2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate
PubChem CID78428488
Molecular FormulaC10H9O4-
Molecular Weight193.18 g/mol
Exact Mass193.05
IUPAC Name2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate
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)/p-1
InChIKeyPBEHOGACXXHTFO-UHFFFAOYSA-M
XLogP-0.04
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.18
LogP ≤ 5-0.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N-diethyl-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 60703627
2-[[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate
CID 7246501
sodium 2-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 23688231
(2S,3S)-2-methyl-N-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7246479
azepan-1-yl-[(2R,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 94061458
azepan-1-yl-[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 94061459
N-cyclopentyl-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 46698192
N-(2-acetamidoethyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43045136
2-methyl-N-prop-2-ynyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 46518816
N-(4-hydroxycyclohexyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43394161
2-methyl-N-(1-phenylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51284843
N,2-dimethyl-N-(1-phenylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51286352

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The IUPAC name of 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate (CID 78428488) is 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate.
What is the SMILES notation for 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The canonical SMILES for 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate is CC1Oc2ccccc2OC1C(=O)[O-].
What is the InChIKey of 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The InChIKey is PBEHOGACXXHTFO-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate has a molecular weight of 193.18 g/mol, XLogP of -0.04, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 78428488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).