2-(2,4,4-trimethylpentan-2-yl)isoindole-5-carboxylic acid

C17H23NO2 — CID 82163656

IUPAC2-(2,4,4-trimethylpentan-2-yl)isoindole-5-carboxylic acid
SMILESCC(C)(C)CC(C)(C)n1cc2ccc(C(=O)O)cc2c1
InChIInChI=1S/C17H23NO2/c1-16(2,3)11-17(4,5)18-9-13-7-6-12(15(19)20)8-14(13)10-18/h6-10H,11H2,1-5H3,(H,19,20)
InChIKeyNIWPFISHIRUCBY-UHFFFAOYSA-N
MW273.38 g/mol
LogP4.51
Rot. Bonds3

About 2-(2,4,4-trimethylpentan-2-yl)isoindole-5-carboxylic acid

2-(2,4,4-trimethylpentan-2-yl)isoindole-5-carboxylic acid (PubChem CID 82163656) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 2-(2,4,4-trimethylpentan-2-yl)isoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-(2,4,4-trimethylpentan-2-yl)isoindole-5-carboxylic acid
PubChem CID82163656
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name2-(2,4,4-trimethylpentan-2-yl)isoindole-5-carboxylic acid
SMILESCC(C)(C)CC(C)(C)n1cc2ccc(C(=O)O)cc2c1
InChIInChI=1S/C17H23NO2/c1-16(2,3)11-17(4,5)18-9-13-7-6-12(15(19)20)8-14(13)10-18/h6-10H,11H2,1-5H3,(H,19,20)
InChIKeyNIWPFISHIRUCBY-UHFFFAOYSA-N
XLogP4.51
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-methylpropyl)isoindole-5-carboxylic acid
CID 82163612
2-(2-hydroxyethyl)isoindole-5-carboxylic acid
CID 82163606
2-(2-carboxyethyl)isoindole-5-carboxylic acid
CID 82163654
2-[2-(dimethylamino)ethyl]isoindole-5-carboxylic acid
CID 82163667
bis(naphthalene-2,6-dicarboxylic acid);zirconium
CID 162353964
CID 67200510
CID 67200510
naphthalene-2,6-dicarboxylic acid;thorium
CID 175461115
ethene;naphthalene-2,6-dicarboxylic acid
CID 66988682
naphthalene-2,7-dicarboxylic acid;hydrobromide
CID 175255726
magnesium;hydride;naphthalene-2,6-dicarboxylic acid
CID 173052863
6-[(2-methylpropan-2-yl)oxycarbonyl]naphthalene-2-carboxylic acid
CID 23021695
2-[2-(4-methoxyphenoxy)ethyl]isoindole-5-carboxylic acid
CID 94778606

Frequently Asked Questions

What is the IUPAC name of 2-(2,4,4-trimethylpentan-2-yl)isoindole-5-carboxylic acid?
The IUPAC name of 2-(2,4,4-trimethylpentan-2-yl)isoindole-5-carboxylic acid (CID 82163656) is 2-(2,4,4-trimethylpentan-2-yl)isoindole-5-carboxylic acid.
What is the SMILES notation for 2-(2,4,4-trimethylpentan-2-yl)isoindole-5-carboxylic acid?
The canonical SMILES for 2-(2,4,4-trimethylpentan-2-yl)isoindole-5-carboxylic acid is CC(C)(C)CC(C)(C)n1cc2ccc(C(=O)O)cc2c1.
What is the InChIKey of 2-(2,4,4-trimethylpentan-2-yl)isoindole-5-carboxylic acid?
The InChIKey is NIWPFISHIRUCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-16(2,3)11-17(4,5)18-9-13-7-6-12(15(19)20)8-14(13)10-18/h6-10H,11H2,1-5H3,(H,19,20).
What are the key properties of 2-(2,4,4-trimethylpentan-2-yl)isoindole-5-carboxylic acid?
2-(2,4,4-trimethylpentan-2-yl)isoindole-5-carboxylic acid has a molecular weight of 273.38 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4,4-trimethylpentan-2-yl)isoindole-5-carboxylic acid is sourced from PubChem (CID 82163656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).