1-(hydroxymethyl)-2-methyl-3-oxoisoindole-1-carboxylic acid

C11H11NO4 — CID 67470150

IUPAC1-(hydroxymethyl)-2-methyl-3-oxoisoindole-1-carboxylic acid
SMILESCN1C(=O)c2ccccc2C1(CO)C(=O)O
InChIInChI=1S/C11H11NO4/c1-12-9(14)7-4-2-3-5-8(7)11(12,6-13)10(15)16/h2-5,13H,6H2,1H3,(H,15,16)
InChIKeyGYJHOWPPCBVNES-UHFFFAOYSA-N
MW221.21 g/mol
LogP0.04
Rot. Bonds2

About 1-(hydroxymethyl)-2-methyl-3-oxoisoindole-1-carboxylic acid

1-(hydroxymethyl)-2-methyl-3-oxoisoindole-1-carboxylic acid (PubChem CID 67470150) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is 1-(hydroxymethyl)-2-methyl-3-oxoisoindole-1-carboxylic acid.

Molecular Properties

Compound Name1-(hydroxymethyl)-2-methyl-3-oxoisoindole-1-carboxylic acid
PubChem CID67470150
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name1-(hydroxymethyl)-2-methyl-3-oxoisoindole-1-carboxylic acid
SMILESCN1C(=O)c2ccccc2C1(CO)C(=O)O
InChIInChI=1S/C11H11NO4/c1-12-9(14)7-4-2-3-5-8(7)11(12,6-13)10(15)16/h2-5,13H,6H2,1H3,(H,15,16)
InChIKeyGYJHOWPPCBVNES-UHFFFAOYSA-N
XLogP0.04
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(hydroxymethyl)-2-methyl-3-oxoisoindole-1-carboxylic acid?
The IUPAC name of 1-(hydroxymethyl)-2-methyl-3-oxoisoindole-1-carboxylic acid (CID 67470150) is 1-(hydroxymethyl)-2-methyl-3-oxoisoindole-1-carboxylic acid.
What is the SMILES notation for 1-(hydroxymethyl)-2-methyl-3-oxoisoindole-1-carboxylic acid?
The canonical SMILES for 1-(hydroxymethyl)-2-methyl-3-oxoisoindole-1-carboxylic acid is CN1C(=O)c2ccccc2C1(CO)C(=O)O.
What is the InChIKey of 1-(hydroxymethyl)-2-methyl-3-oxoisoindole-1-carboxylic acid?
The InChIKey is GYJHOWPPCBVNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c1-12-9(14)7-4-2-3-5-8(7)11(12,6-13)10(15)16/h2-5,13H,6H2,1H3,(H,15,16).
What are the key properties of 1-(hydroxymethyl)-2-methyl-3-oxoisoindole-1-carboxylic acid?
1-(hydroxymethyl)-2-methyl-3-oxoisoindole-1-carboxylic acid has a molecular weight of 221.21 g/mol, XLogP of 0.04, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(hydroxymethyl)-2-methyl-3-oxoisoindole-1-carboxylic acid is sourced from PubChem (CID 67470150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).