2-[(4-carboxyphenyl)methyl]-1,3-dioxoisoindole-5-carboxylic acid

C17H11NO6 — CID 777054

IUPAC2-[(4-carboxyphenyl)methyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc(CN2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1
InChIInChI=1S/C17H11NO6/c19-14-12-6-5-11(17(23)24)7-13(12)15(20)18(14)8-9-1-3-10(4-2-9)16(21)22/h1-7H,8H2,(H,21,22)(H,23,24)
InChIKeyJPBPTBLBYQKZFG-UHFFFAOYSA-N
MW325.28 g/mol
LogP1.88
Rot. Bonds4

About 2-[(4-carboxyphenyl)methyl]-1,3-dioxoisoindole-5-carboxylic acid

2-[(4-carboxyphenyl)methyl]-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 777054) has the molecular formula C17H11NO6 and a molecular weight of 325.28 g/mol. Its IUPAC name is 2-[(4-carboxyphenyl)methyl]-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(4-carboxyphenyl)methyl]-1,3-dioxoisoindole-5-carboxylic acid
PubChem CID777054
Molecular FormulaC17H11NO6
Molecular Weight325.28 g/mol
Exact Mass325.06
IUPAC Name2-[(4-carboxyphenyl)methyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc(CN2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1
InChIInChI=1S/C17H11NO6/c19-14-12-6-5-11(17(23)24)7-13(12)15(20)18(14)8-9-1-3-10(4-2-9)16(21)22/h1-7H,8H2,(H,21,22)(H,23,24)
InChIKeyJPBPTBLBYQKZFG-UHFFFAOYSA-N
XLogP1.88
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.28
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-carboxyphenyl)methyl]-1,3-dioxoisoindole-5-carboxylic acid?
The IUPAC name of 2-[(4-carboxyphenyl)methyl]-1,3-dioxoisoindole-5-carboxylic acid (CID 777054) is 2-[(4-carboxyphenyl)methyl]-1,3-dioxoisoindole-5-carboxylic acid.
What is the SMILES notation for 2-[(4-carboxyphenyl)methyl]-1,3-dioxoisoindole-5-carboxylic acid?
The canonical SMILES for 2-[(4-carboxyphenyl)methyl]-1,3-dioxoisoindole-5-carboxylic acid is O=C(O)c1ccc(CN2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1.
What is the InChIKey of 2-[(4-carboxyphenyl)methyl]-1,3-dioxoisoindole-5-carboxylic acid?
The InChIKey is JPBPTBLBYQKZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO6/c19-14-12-6-5-11(17(23)24)7-13(12)15(20)18(14)8-9-1-3-10(4-2-9)16(21)22/h1-7H,8H2,(H,21,22)(H,23,24).
What are the key properties of 2-[(4-carboxyphenyl)methyl]-1,3-dioxoisoindole-5-carboxylic acid?
2-[(4-carboxyphenyl)methyl]-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 325.28 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-carboxyphenyl)methyl]-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 777054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).