2-benzyl-3-oxo-1H-isoindole-5-carboxylic acid

C16H13NO3 — CID 67265769

IUPAC2-benzyl-3-oxo-1H-isoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2
InChIInChI=1S/C16H13NO3/c18-15-14-8-12(16(19)20)6-7-13(14)10-17(15)9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,19,20)
InChIKeyDIMVATQXAKTPPT-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.54
Rot. Bonds3

About 2-benzyl-3-oxo-1H-isoindole-5-carboxylic acid

2-benzyl-3-oxo-1H-isoindole-5-carboxylic acid (PubChem CID 67265769) has the molecular formula C16H13NO3 and a molecular weight of 267.28 g/mol. Its IUPAC name is 2-benzyl-3-oxo-1H-isoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-benzyl-3-oxo-1H-isoindole-5-carboxylic acid
PubChem CID67265769
Molecular FormulaC16H13NO3
Molecular Weight267.28 g/mol
Exact Mass267.09
IUPAC Name2-benzyl-3-oxo-1H-isoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2
InChIInChI=1S/C16H13NO3/c18-15-14-8-12(16(19)20)6-7-13(14)10-17(15)9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,19,20)
InChIKeyDIMVATQXAKTPPT-UHFFFAOYSA-N
XLogP2.54
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-oxo-1H-isoindole-5-carboxylic acid?
The IUPAC name of 2-benzyl-3-oxo-1H-isoindole-5-carboxylic acid (CID 67265769) is 2-benzyl-3-oxo-1H-isoindole-5-carboxylic acid.
What is the SMILES notation for 2-benzyl-3-oxo-1H-isoindole-5-carboxylic acid?
The canonical SMILES for 2-benzyl-3-oxo-1H-isoindole-5-carboxylic acid is O=C(O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2.
What is the InChIKey of 2-benzyl-3-oxo-1H-isoindole-5-carboxylic acid?
The InChIKey is DIMVATQXAKTPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3/c18-15-14-8-12(16(19)20)6-7-13(14)10-17(15)9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,19,20).
What are the key properties of 2-benzyl-3-oxo-1H-isoindole-5-carboxylic acid?
2-benzyl-3-oxo-1H-isoindole-5-carboxylic acid has a molecular weight of 267.28 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-oxo-1H-isoindole-5-carboxylic acid is sourced from PubChem (CID 67265769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).