2-(1-carboxy-2-methylpropyl)-3-oxo-1H-isoindole-5-carboxylic acid

C14H15NO5 — CID 3641443

IUPAC2-(1-carboxy-2-methylpropyl)-3-oxo-1H-isoindole-5-carboxylic acid
SMILESCC(C)C(C(=O)O)N1Cc2ccc(C(=O)O)cc2C1=O
InChIInChI=1S/C14H15NO5/c1-7(2)11(14(19)20)15-6-9-4-3-8(13(17)18)5-10(9)12(15)16/h3-5,7,11H,6H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyTWPUWPJPVWVLJS-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.45
Rot. Bonds4

About 2-(1-carboxy-2-methylpropyl)-3-oxo-1H-isoindole-5-carboxylic acid

2-(1-carboxy-2-methylpropyl)-3-oxo-1H-isoindole-5-carboxylic acid (PubChem CID 3641443) has the molecular formula C14H15NO5 and a molecular weight of 277.28 g/mol. Its IUPAC name is 2-(1-carboxy-2-methylpropyl)-3-oxo-1H-isoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-(1-carboxy-2-methylpropyl)-3-oxo-1H-isoindole-5-carboxylic acid
PubChem CID3641443
Molecular FormulaC14H15NO5
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Name2-(1-carboxy-2-methylpropyl)-3-oxo-1H-isoindole-5-carboxylic acid
SMILESCC(C)C(C(=O)O)N1Cc2ccc(C(=O)O)cc2C1=O
InChIInChI=1S/C14H15NO5/c1-7(2)11(14(19)20)15-6-9-4-3-8(13(17)18)5-10(9)12(15)16/h3-5,7,11H,6H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyTWPUWPJPVWVLJS-UHFFFAOYSA-N
XLogP1.45
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-carboxy-2-methylpropyl)-3-oxo-1H-isoindole-5-carboxylic acid?
The IUPAC name of 2-(1-carboxy-2-methylpropyl)-3-oxo-1H-isoindole-5-carboxylic acid (CID 3641443) is 2-(1-carboxy-2-methylpropyl)-3-oxo-1H-isoindole-5-carboxylic acid.
What is the SMILES notation for 2-(1-carboxy-2-methylpropyl)-3-oxo-1H-isoindole-5-carboxylic acid?
The canonical SMILES for 2-(1-carboxy-2-methylpropyl)-3-oxo-1H-isoindole-5-carboxylic acid is CC(C)C(C(=O)O)N1Cc2ccc(C(=O)O)cc2C1=O.
What is the InChIKey of 2-(1-carboxy-2-methylpropyl)-3-oxo-1H-isoindole-5-carboxylic acid?
The InChIKey is TWPUWPJPVWVLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5/c1-7(2)11(14(19)20)15-6-9-4-3-8(13(17)18)5-10(9)12(15)16/h3-5,7,11H,6H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-(1-carboxy-2-methylpropyl)-3-oxo-1H-isoindole-5-carboxylic acid?
2-(1-carboxy-2-methylpropyl)-3-oxo-1H-isoindole-5-carboxylic acid has a molecular weight of 277.28 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-carboxy-2-methylpropyl)-3-oxo-1H-isoindole-5-carboxylic acid is sourced from PubChem (CID 3641443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).