3-(1,3-dioxoisoindol-2-yl)benzoic acid

C15H9NO4 — CID 827002

IUPAC3-(1,3-dioxoisoindol-2-yl)benzoic acid
SMILESO=C(O)c1cccc(N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C15H9NO4/c17-13-11-6-1-2-7-12(11)14(18)16(13)10-5-3-4-9(8-10)15(19)20/h1-8H,(H,19,20)
InChIKeyFGYKYCMETOWTHT-UHFFFAOYSA-N
MW267.24 g/mol
LogP2.19
Rot. Bonds2

About 3-(1,3-dioxoisoindol-2-yl)benzoic acid

3-(1,3-dioxoisoindol-2-yl)benzoic acid (PubChem CID 827002) has the molecular formula C15H9NO4 and a molecular weight of 267.24 g/mol. Its IUPAC name is 3-(1,3-dioxoisoindol-2-yl)benzoic acid.

Molecular Properties

Compound Name3-(1,3-dioxoisoindol-2-yl)benzoic acid
PubChem CID827002
Molecular FormulaC15H9NO4
Molecular Weight267.24 g/mol
Exact Mass267.05
IUPAC Name3-(1,3-dioxoisoindol-2-yl)benzoic acid
SMILESO=C(O)c1cccc(N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C15H9NO4/c17-13-11-6-1-2-7-12(11)14(18)16(13)10-5-3-4-9(8-10)15(19)20/h1-8H,(H,19,20)
InChIKeyFGYKYCMETOWTHT-UHFFFAOYSA-N
XLogP2.19
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxoisoindol-2-yl)benzoic acid?
The IUPAC name of 3-(1,3-dioxoisoindol-2-yl)benzoic acid (CID 827002) is 3-(1,3-dioxoisoindol-2-yl)benzoic acid.
What is the SMILES notation for 3-(1,3-dioxoisoindol-2-yl)benzoic acid?
The canonical SMILES for 3-(1,3-dioxoisoindol-2-yl)benzoic acid is O=C(O)c1cccc(N2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of 3-(1,3-dioxoisoindol-2-yl)benzoic acid?
The InChIKey is FGYKYCMETOWTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9NO4/c17-13-11-6-1-2-7-12(11)14(18)16(13)10-5-3-4-9(8-10)15(19)20/h1-8H,(H,19,20).
What are the key properties of 3-(1,3-dioxoisoindol-2-yl)benzoic acid?
3-(1,3-dioxoisoindol-2-yl)benzoic acid has a molecular weight of 267.24 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxoisoindol-2-yl)benzoic acid is sourced from PubChem (CID 827002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).