6-methyl-1-oxo-3,4-dihydroisochromene-3-carboxylic acid

C11H10O4 — CID 165442221

IUPAC6-methyl-1-oxo-3,4-dihydroisochromene-3-carboxylic acid
SMILESCc1ccc2c(c1)CC(C(=O)O)OC2=O
InChIInChI=1S/C11H10O4/c1-6-2-3-8-7(4-6)5-9(10(12)13)15-11(8)14/h2-4,9H,5H2,1H3,(H,12,13)
InChIKeyKIKAXBNYJWCPRR-UHFFFAOYSA-N
MW206.20 g/mol
LogP1.16
Rot. Bonds1

About 6-methyl-1-oxo-3,4-dihydroisochromene-3-carboxylic acid

6-methyl-1-oxo-3,4-dihydroisochromene-3-carboxylic acid (PubChem CID 165442221) has the molecular formula C11H10O4 and a molecular weight of 206.20 g/mol. Its IUPAC name is 6-methyl-1-oxo-3,4-dihydroisochromene-3-carboxylic acid.

Molecular Properties

Compound Name6-methyl-1-oxo-3,4-dihydroisochromene-3-carboxylic acid
PubChem CID165442221
Molecular FormulaC11H10O4
Molecular Weight206.20 g/mol
Exact Mass206.06
IUPAC Name6-methyl-1-oxo-3,4-dihydroisochromene-3-carboxylic acid
SMILESCc1ccc2c(c1)CC(C(=O)O)OC2=O
InChIInChI=1S/C11H10O4/c1-6-2-3-8-7(4-6)5-9(10(12)13)15-11(8)14/h2-4,9H,5H2,1H3,(H,12,13)
InChIKeyKIKAXBNYJWCPRR-UHFFFAOYSA-N
XLogP1.16
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-oxo-3,4-dihydroisochromene-3-carboxylic acid?
The IUPAC name of 6-methyl-1-oxo-3,4-dihydroisochromene-3-carboxylic acid (CID 165442221) is 6-methyl-1-oxo-3,4-dihydroisochromene-3-carboxylic acid.
What is the SMILES notation for 6-methyl-1-oxo-3,4-dihydroisochromene-3-carboxylic acid?
The canonical SMILES for 6-methyl-1-oxo-3,4-dihydroisochromene-3-carboxylic acid is Cc1ccc2c(c1)CC(C(=O)O)OC2=O.
What is the InChIKey of 6-methyl-1-oxo-3,4-dihydroisochromene-3-carboxylic acid?
The InChIKey is KIKAXBNYJWCPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O4/c1-6-2-3-8-7(4-6)5-9(10(12)13)15-11(8)14/h2-4,9H,5H2,1H3,(H,12,13).
What are the key properties of 6-methyl-1-oxo-3,4-dihydroisochromene-3-carboxylic acid?
6-methyl-1-oxo-3,4-dihydroisochromene-3-carboxylic acid has a molecular weight of 206.20 g/mol, XLogP of 1.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-oxo-3,4-dihydroisochromene-3-carboxylic acid is sourced from PubChem (CID 165442221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).