3-oxo-2-phenyl-1H-isoindole-4-carboxylic acid

C15H11NO3 — CID 784235

IUPAC3-oxo-2-phenyl-1H-isoindole-4-carboxylic acid
SMILESO=C(O)c1cccc2c1C(=O)N(c1ccccc1)C2
InChIInChI=1S/C15H11NO3/c17-14-13-10(5-4-8-12(13)15(18)19)9-16(14)11-6-2-1-3-7-11/h1-8H,9H2,(H,18,19)
InChIKeyMGTJLBBOVQWHLG-UHFFFAOYSA-N
MW253.26 g/mol
LogP2.55
Rot. Bonds2

About 3-oxo-2-phenyl-1H-isoindole-4-carboxylic acid

3-oxo-2-phenyl-1H-isoindole-4-carboxylic acid (PubChem CID 784235) has the molecular formula C15H11NO3 and a molecular weight of 253.26 g/mol. Its IUPAC name is 3-oxo-2-phenyl-1H-isoindole-4-carboxylic acid.

Molecular Properties

Compound Name3-oxo-2-phenyl-1H-isoindole-4-carboxylic acid
PubChem CID784235
Molecular FormulaC15H11NO3
Molecular Weight253.26 g/mol
Exact Mass253.07
IUPAC Name3-oxo-2-phenyl-1H-isoindole-4-carboxylic acid
SMILESO=C(O)c1cccc2c1C(=O)N(c1ccccc1)C2
InChIInChI=1S/C15H11NO3/c17-14-13-10(5-4-8-12(13)15(18)19)9-16(14)11-6-2-1-3-7-11/h1-8H,9H2,(H,18,19)
InChIKeyMGTJLBBOVQWHLG-UHFFFAOYSA-N
XLogP2.55
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-phenyl-1H-isoindole-4-carboxylic acid?
The IUPAC name of 3-oxo-2-phenyl-1H-isoindole-4-carboxylic acid (CID 784235) is 3-oxo-2-phenyl-1H-isoindole-4-carboxylic acid.
What is the SMILES notation for 3-oxo-2-phenyl-1H-isoindole-4-carboxylic acid?
The canonical SMILES for 3-oxo-2-phenyl-1H-isoindole-4-carboxylic acid is O=C(O)c1cccc2c1C(=O)N(c1ccccc1)C2.
What is the InChIKey of 3-oxo-2-phenyl-1H-isoindole-4-carboxylic acid?
The InChIKey is MGTJLBBOVQWHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO3/c17-14-13-10(5-4-8-12(13)15(18)19)9-16(14)11-6-2-1-3-7-11/h1-8H,9H2,(H,18,19).
What are the key properties of 3-oxo-2-phenyl-1H-isoindole-4-carboxylic acid?
3-oxo-2-phenyl-1H-isoindole-4-carboxylic acid has a molecular weight of 253.26 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-phenyl-1H-isoindole-4-carboxylic acid is sourced from PubChem (CID 784235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).