6,7-dimethoxy-3-oxo-1,2-dihydroindene-1-carboxylic acid

C12H12O5 — CID 82129493

IUPAC6,7-dimethoxy-3-oxo-1,2-dihydroindene-1-carboxylic acid
SMILESCOc1ccc2c(c1OC)C(C(=O)O)CC2=O
InChIInChI=1S/C12H12O5/c1-16-9-4-3-6-8(13)5-7(12(14)15)10(6)11(9)17-2/h3-4,7H,5H2,1-2H3,(H,14,15)
InChIKeyLWXANWZVLQMTTB-UHFFFAOYSA-N
MW236.22 g/mol
LogP1.46
Rot. Bonds3

About 6,7-dimethoxy-3-oxo-1,2-dihydroindene-1-carboxylic acid

6,7-dimethoxy-3-oxo-1,2-dihydroindene-1-carboxylic acid (PubChem CID 82129493) has the molecular formula C12H12O5 and a molecular weight of 236.22 g/mol. Its IUPAC name is 6,7-dimethoxy-3-oxo-1,2-dihydroindene-1-carboxylic acid.

Molecular Properties

Compound Name6,7-dimethoxy-3-oxo-1,2-dihydroindene-1-carboxylic acid
PubChem CID82129493
Molecular FormulaC12H12O5
Molecular Weight236.22 g/mol
Exact Mass236.07
IUPAC Name6,7-dimethoxy-3-oxo-1,2-dihydroindene-1-carboxylic acid
SMILESCOc1ccc2c(c1OC)C(C(=O)O)CC2=O
InChIInChI=1S/C12H12O5/c1-16-9-4-3-6-8(13)5-7(12(14)15)10(6)11(9)17-2/h3-4,7H,5H2,1-2H3,(H,14,15)
InChIKeyLWXANWZVLQMTTB-UHFFFAOYSA-N
XLogP1.46
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-3-oxo-1,2-dihydroindene-1-carboxylic acid?
The IUPAC name of 6,7-dimethoxy-3-oxo-1,2-dihydroindene-1-carboxylic acid (CID 82129493) is 6,7-dimethoxy-3-oxo-1,2-dihydroindene-1-carboxylic acid.
What is the SMILES notation for 6,7-dimethoxy-3-oxo-1,2-dihydroindene-1-carboxylic acid?
The canonical SMILES for 6,7-dimethoxy-3-oxo-1,2-dihydroindene-1-carboxylic acid is COc1ccc2c(c1OC)C(C(=O)O)CC2=O.
What is the InChIKey of 6,7-dimethoxy-3-oxo-1,2-dihydroindene-1-carboxylic acid?
The InChIKey is LWXANWZVLQMTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O5/c1-16-9-4-3-6-8(13)5-7(12(14)15)10(6)11(9)17-2/h3-4,7H,5H2,1-2H3,(H,14,15).
What are the key properties of 6,7-dimethoxy-3-oxo-1,2-dihydroindene-1-carboxylic acid?
6,7-dimethoxy-3-oxo-1,2-dihydroindene-1-carboxylic acid has a molecular weight of 236.22 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-3-oxo-1,2-dihydroindene-1-carboxylic acid is sourced from PubChem (CID 82129493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).