2-(2-carboxyethyl)isoindole-5-carboxylic acid

C12H11NO4 — CID 82163654

IUPAC2-(2-carboxyethyl)isoindole-5-carboxylic acid
SMILESO=C(O)CCn1cc2ccc(C(=O)O)cc2c1
InChIInChI=1S/C12H11NO4/c14-11(15)3-4-13-6-9-2-1-8(12(16)17)5-10(9)7-13/h1-2,5-7H,3-4H2,(H,14,15)(H,16,17)
InChIKeyZJVBTFDTTUUBEK-UHFFFAOYSA-N
MW233.22 g/mol
LogP1.81
Rot. Bonds4

About 2-(2-carboxyethyl)isoindole-5-carboxylic acid

2-(2-carboxyethyl)isoindole-5-carboxylic acid (PubChem CID 82163654) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is 2-(2-carboxyethyl)isoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-carboxyethyl)isoindole-5-carboxylic acid
PubChem CID82163654
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Name2-(2-carboxyethyl)isoindole-5-carboxylic acid
SMILESO=C(O)CCn1cc2ccc(C(=O)O)cc2c1
InChIInChI=1S/C12H11NO4/c14-11(15)3-4-13-6-9-2-1-8(12(16)17)5-10(9)7-13/h1-2,5-7H,3-4H2,(H,14,15)(H,16,17)
InChIKeyZJVBTFDTTUUBEK-UHFFFAOYSA-N
XLogP1.81
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-carboxyethyl)isoindole-5-carboxylic acid?
The IUPAC name of 2-(2-carboxyethyl)isoindole-5-carboxylic acid (CID 82163654) is 2-(2-carboxyethyl)isoindole-5-carboxylic acid.
What is the SMILES notation for 2-(2-carboxyethyl)isoindole-5-carboxylic acid?
The canonical SMILES for 2-(2-carboxyethyl)isoindole-5-carboxylic acid is O=C(O)CCn1cc2ccc(C(=O)O)cc2c1.
What is the InChIKey of 2-(2-carboxyethyl)isoindole-5-carboxylic acid?
The InChIKey is ZJVBTFDTTUUBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c14-11(15)3-4-13-6-9-2-1-8(12(16)17)5-10(9)7-13/h1-2,5-7H,3-4H2,(H,14,15)(H,16,17).
What are the key properties of 2-(2-carboxyethyl)isoindole-5-carboxylic acid?
2-(2-carboxyethyl)isoindole-5-carboxylic acid has a molecular weight of 233.22 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carboxyethyl)isoindole-5-carboxylic acid is sourced from PubChem (CID 82163654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).