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

C13H15NO2 — CID 82163612

IUPAC2-(2-methylpropyl)isoindole-5-carboxylic acid
SMILESCC(C)Cn1cc2ccc(C(=O)O)cc2c1
InChIInChI=1S/C13H15NO2/c1-9(2)6-14-7-11-4-3-10(13(15)16)5-12(11)8-14/h3-5,7-9H,6H2,1-2H3,(H,15,16)
InChIKeyNPWZDHUABDTASI-UHFFFAOYSA-N
MW217.27 g/mol
LogP3.00
Rot. Bonds3

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

2-(2-methylpropyl)isoindole-5-carboxylic acid (PubChem CID 82163612) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 2-(2-methylpropyl)isoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-methylpropyl)isoindole-5-carboxylic acid
PubChem CID82163612
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name2-(2-methylpropyl)isoindole-5-carboxylic acid
SMILESCC(C)Cn1cc2ccc(C(=O)O)cc2c1
InChIInChI=1S/C13H15NO2/c1-9(2)6-14-7-11-4-3-10(13(15)16)5-12(11)8-14/h3-5,7-9H,6H2,1-2H3,(H,15,16)
InChIKeyNPWZDHUABDTASI-UHFFFAOYSA-N
XLogP3.00
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)isoindole-5-carboxylic acid?
The IUPAC name of 2-(2-methylpropyl)isoindole-5-carboxylic acid (CID 82163612) is 2-(2-methylpropyl)isoindole-5-carboxylic acid.
What is the SMILES notation for 2-(2-methylpropyl)isoindole-5-carboxylic acid?
The canonical SMILES for 2-(2-methylpropyl)isoindole-5-carboxylic acid is CC(C)Cn1cc2ccc(C(=O)O)cc2c1.
What is the InChIKey of 2-(2-methylpropyl)isoindole-5-carboxylic acid?
The InChIKey is NPWZDHUABDTASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-9(2)6-14-7-11-4-3-10(13(15)16)5-12(11)8-14/h3-5,7-9H,6H2,1-2H3,(H,15,16).
What are the key properties of 2-(2-methylpropyl)isoindole-5-carboxylic acid?
2-(2-methylpropyl)isoindole-5-carboxylic acid has a molecular weight of 217.27 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)isoindole-5-carboxylic acid is sourced from PubChem (CID 82163612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).