7-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

C10H9BrO5 — CID 117466605

IUPAC7-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
SMILESCOc1c(Br)cc2c(c1C(=O)O)OCCO2
InChIInChI=1S/C10H9BrO5/c1-14-8-5(11)4-6-9(7(8)10(12)13)16-3-2-15-6/h4H,2-3H2,1H3,(H,12,13)
InChIKeyICAWVCRATITRDN-UHFFFAOYSA-N
MW289.08 g/mol
LogP1.93
Rot. Bonds2

About 7-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

7-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid (PubChem CID 117466605) has the molecular formula C10H9BrO5 and a molecular weight of 289.08 g/mol. Its IUPAC name is 7-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid.

Molecular Properties

Compound Name7-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
PubChem CID117466605
Molecular FormulaC10H9BrO5
Molecular Weight289.08 g/mol
Exact Mass287.96
IUPAC Name7-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
SMILESCOc1c(Br)cc2c(c1C(=O)O)OCCO2
InChIInChI=1S/C10H9BrO5/c1-14-8-5(11)4-6-9(7(8)10(12)13)16-3-2-15-6/h4H,2-3H2,1H3,(H,12,13)
InChIKeyICAWVCRATITRDN-UHFFFAOYSA-N
XLogP1.93
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.08
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid 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

2-(7-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-ol
CID 117488076
7-bromo-5-(isocyanatomethyl)-6-methoxy-2,3-dihydro-1,4-benzodioxine
CID 117482886
2-(7-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-amine
CID 117486400
7-methoxy-4,6-dimethyl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
CID 171788100
1-[(7-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)methyl]cyclopropan-1-amine
CID 117499282
6-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid
CID 57422331
2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)oxy]acetic acid
CID 121210349
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 131177273
1-(7-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)cyclohexane-1-carboxylic acid
CID 117495294
5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazole-3-carboxylic acid
CID 117468837
5-(7-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)-1-methylpyrazole-3-carboxylic acid
CID 136998301
3-(5-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid
CID 117434366

Frequently Asked Questions

What is the IUPAC name of 7-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid?
The IUPAC name of 7-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid (CID 117466605) is 7-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid.
What is the SMILES notation for 7-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid?
The canonical SMILES for 7-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid is COc1c(Br)cc2c(c1C(=O)O)OCCO2.
What is the InChIKey of 7-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid?
The InChIKey is ICAWVCRATITRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO5/c1-14-8-5(11)4-6-9(7(8)10(12)13)16-3-2-15-6/h4H,2-3H2,1H3,(H,12,13).
What are the key properties of 7-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid?
7-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid has a molecular weight of 289.08 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid is sourced from PubChem (CID 117466605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).