2-methyl-3-oxo-1H-isoindole-4-carboxylic acid

C10H9NO3 — CID 1084844

IUPAC2-methyl-3-oxo-1H-isoindole-4-carboxylic acid
SMILESCN1Cc2cccc(C(=O)O)c2C1=O
InChIInChI=1S/C10H9NO3/c1-11-5-6-3-2-4-7(10(13)14)8(6)9(11)12/h2-4H,5H2,1H3,(H,13,14)
InChIKeyDUMZHWJYINJEAY-UHFFFAOYSA-N
MW191.19 g/mol
LogP0.97
Rot. Bonds1

About 2-methyl-3-oxo-1H-isoindole-4-carboxylic acid

2-methyl-3-oxo-1H-isoindole-4-carboxylic acid (PubChem CID 1084844) has the molecular formula C10H9NO3 and a molecular weight of 191.19 g/mol. Its IUPAC name is 2-methyl-3-oxo-1H-isoindole-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-3-oxo-1H-isoindole-4-carboxylic acid
PubChem CID1084844
Molecular FormulaC10H9NO3
Molecular Weight191.19 g/mol
Exact Mass191.06
IUPAC Name2-methyl-3-oxo-1H-isoindole-4-carboxylic acid
SMILESCN1Cc2cccc(C(=O)O)c2C1=O
InChIInChI=1S/C10H9NO3/c1-11-5-6-3-2-4-7(10(13)14)8(6)9(11)12/h2-4H,5H2,1H3,(H,13,14)
InChIKeyDUMZHWJYINJEAY-UHFFFAOYSA-N
XLogP0.97
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]benzoic acid
CID 554985
3-oxo-2-phenyl-2,3-dihydro-1H-isoindole-4-carboxylic acid
CID 784235
2-benzyl-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 748193
4-carboxy-N-(5-carboxypentyl)phthalimide
CID 1726561
Trimellitimide
CID 88439
4-carboxy-N-(carboxymethyl)phthalimide
CID 676833
3-Hydroxy-3-benzyl-2-prop-2-enylisoindolin-1-one
CID 2957302
2-Cyclopropyl-3-hydroxy-3-phenyl-1-isoindolinone
CID 2971914
2-benzyl-3-hydroxy-3H-isoindol-1-one
CID 3240743
2-(2-ethoxy-2-oxoethyl)-3-oxo-1H-isoindole-4-carboxylic acid
CID 5308089
1,3-dioxo-2-(2-phenylethyl)-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 734300
1,3-Dihydro-1,3-dioxo-2H-isoindole-2-hexanoic acid
CID 78185

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-1H-isoindole-4-carboxylic acid?
The IUPAC name of 2-methyl-3-oxo-1H-isoindole-4-carboxylic acid (CID 1084844) is 2-methyl-3-oxo-1H-isoindole-4-carboxylic acid.
What is the SMILES notation for 2-methyl-3-oxo-1H-isoindole-4-carboxylic acid?
The canonical SMILES for 2-methyl-3-oxo-1H-isoindole-4-carboxylic acid is CN1Cc2cccc(C(=O)O)c2C1=O.
What is the InChIKey of 2-methyl-3-oxo-1H-isoindole-4-carboxylic acid?
The InChIKey is DUMZHWJYINJEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3/c1-11-5-6-3-2-4-7(10(13)14)8(6)9(11)12/h2-4H,5H2,1H3,(H,13,14).
What are the key properties of 2-methyl-3-oxo-1H-isoindole-4-carboxylic acid?
2-methyl-3-oxo-1H-isoindole-4-carboxylic acid has a molecular weight of 191.19 g/mol, XLogP of 0.97, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxo-1H-isoindole-4-carboxylic acid is sourced from PubChem (CID 1084844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).