2-(2-methyl-3-oxo-1H-isoindol-1-yl)acetic acid

C11H11NO3 — CID 18703638

IUPAC2-(2-methyl-3-oxo-1H-isoindol-1-yl)acetic acid
SMILESCN1C(=O)c2ccccc2C1CC(=O)O
InChIInChI=1S/C11H11NO3/c1-12-9(6-10(13)14)7-4-2-3-5-8(7)11(12)15/h2-5,9H,6H2,1H3,(H,13,14)
InChIKeySFQWGMRYVMVYKQ-UHFFFAOYSA-N
MW205.21 g/mol
LogP1.29
Rot. Bonds2

About 2-(2-methyl-3-oxo-1H-isoindol-1-yl)acetic acid

2-(2-methyl-3-oxo-1H-isoindol-1-yl)acetic acid (PubChem CID 18703638) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is 2-(2-methyl-3-oxo-1H-isoindol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(2-methyl-3-oxo-1H-isoindol-1-yl)acetic acid
PubChem CID18703638
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Name2-(2-methyl-3-oxo-1H-isoindol-1-yl)acetic acid
SMILESCN1C(=O)c2ccccc2C1CC(=O)O
InChIInChI=1S/C11H11NO3/c1-12-9(6-10(13)14)7-4-2-3-5-8(7)11(12)15/h2-5,9H,6H2,1H3,(H,13,14)
InChIKeySFQWGMRYVMVYKQ-UHFFFAOYSA-N
XLogP1.29
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-3-oxo-1H-isoindol-1-yl)acetic acid?
The IUPAC name of 2-(2-methyl-3-oxo-1H-isoindol-1-yl)acetic acid (CID 18703638) is 2-(2-methyl-3-oxo-1H-isoindol-1-yl)acetic acid.
What is the SMILES notation for 2-(2-methyl-3-oxo-1H-isoindol-1-yl)acetic acid?
The canonical SMILES for 2-(2-methyl-3-oxo-1H-isoindol-1-yl)acetic acid is CN1C(=O)c2ccccc2C1CC(=O)O.
What is the InChIKey of 2-(2-methyl-3-oxo-1H-isoindol-1-yl)acetic acid?
The InChIKey is SFQWGMRYVMVYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c1-12-9(6-10(13)14)7-4-2-3-5-8(7)11(12)15/h2-5,9H,6H2,1H3,(H,13,14).
What are the key properties of 2-(2-methyl-3-oxo-1H-isoindol-1-yl)acetic acid?
2-(2-methyl-3-oxo-1H-isoindol-1-yl)acetic acid has a molecular weight of 205.21 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-3-oxo-1H-isoindol-1-yl)acetic acid is sourced from PubChem (CID 18703638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).