3-methoxy-1-oxoisochromene-4-carboxylic acid

C11H8O5 — CID 19778205

IUPAC3-methoxy-1-oxoisochromene-4-carboxylic acid
SMILESCOc1oc(=O)c2ccccc2c1C(=O)O
InChIInChI=1S/C11H8O5/c1-15-11-8(9(12)13)6-4-2-3-5-7(6)10(14)16-11/h2-5H,1H3,(H,12,13)
InChIKeyISPKMTYNGJNHSB-UHFFFAOYSA-N
MW220.18 g/mol
LogP1.50
Rot. Bonds2

About 3-methoxy-1-oxoisochromene-4-carboxylic acid

3-methoxy-1-oxoisochromene-4-carboxylic acid (PubChem CID 19778205) has the molecular formula C11H8O5 and a molecular weight of 220.18 g/mol. Its IUPAC name is 3-methoxy-1-oxoisochromene-4-carboxylic acid.

Molecular Properties

Compound Name3-methoxy-1-oxoisochromene-4-carboxylic acid
PubChem CID19778205
Molecular FormulaC11H8O5
Molecular Weight220.18 g/mol
Exact Mass220.04
IUPAC Name3-methoxy-1-oxoisochromene-4-carboxylic acid
SMILESCOc1oc(=O)c2ccccc2c1C(=O)O
InChIInChI=1S/C11H8O5/c1-15-11-8(9(12)13)6-4-2-3-5-7(6)10(14)16-11/h2-5H,1H3,(H,12,13)
InChIKeyISPKMTYNGJNHSB-UHFFFAOYSA-N
XLogP1.50
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.18
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1-oxoisochromene-4-carboxylic acid?
The IUPAC name of 3-methoxy-1-oxoisochromene-4-carboxylic acid (CID 19778205) is 3-methoxy-1-oxoisochromene-4-carboxylic acid.
What is the SMILES notation for 3-methoxy-1-oxoisochromene-4-carboxylic acid?
The canonical SMILES for 3-methoxy-1-oxoisochromene-4-carboxylic acid is COc1oc(=O)c2ccccc2c1C(=O)O.
What is the InChIKey of 3-methoxy-1-oxoisochromene-4-carboxylic acid?
The InChIKey is ISPKMTYNGJNHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O5/c1-15-11-8(9(12)13)6-4-2-3-5-7(6)10(14)16-11/h2-5H,1H3,(H,12,13).
What are the key properties of 3-methoxy-1-oxoisochromene-4-carboxylic acid?
3-methoxy-1-oxoisochromene-4-carboxylic acid has a molecular weight of 220.18 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-oxoisochromene-4-carboxylic acid is sourced from PubChem (CID 19778205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).