3-[(1,3-dioxoisoindol-2-yl)methyl]benzoic acid

C16H11NO4 — CID 554985

IUPAC3-[(1,3-dioxoisoindol-2-yl)methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C16H11NO4/c18-14-12-6-1-2-7-13(12)15(19)17(14)9-10-4-3-5-11(8-10)16(20)21/h1-8H,9H2,(H,20,21)
InChIKeyZUWJKVVWOLYFRK-UHFFFAOYSA-N
MW281.27 g/mol
LogP2.18
Rot. Bonds3

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

3-[(1,3-dioxoisoindol-2-yl)methyl]benzoic acid (PubChem CID 554985) has the molecular formula C16H11NO4 and a molecular weight of 281.27 g/mol. Its IUPAC name is 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(1,3-dioxoisoindol-2-yl)methyl]benzoic acid
PubChem CID554985
Molecular FormulaC16H11NO4
Molecular Weight281.27 g/mol
Exact Mass281.07
IUPAC Name3-[(1,3-dioxoisoindol-2-yl)methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C16H11NO4/c18-14-12-6-1-2-7-13(12)15(19)17(14)9-10-4-3-5-11(8-10)16(20)21/h1-8H,9H2,(H,20,21)
InChIKeyZUWJKVVWOLYFRK-UHFFFAOYSA-N
XLogP2.18
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.18
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)methyl]benzoic acid?
The IUPAC name of 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoic acid (CID 554985) is 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoic acid.
What is the SMILES notation for 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoic acid?
The canonical SMILES for 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoic acid is O=C(O)c1cccc(CN2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoic acid?
The InChIKey is ZUWJKVVWOLYFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO4/c18-14-12-6-1-2-7-13(12)15(19)17(14)9-10-4-3-5-11(8-10)16(20)21/h1-8H,9H2,(H,20,21).
What are the key properties of 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoic acid?
3-[(1,3-dioxoisoindol-2-yl)methyl]benzoic acid has a molecular weight of 281.27 g/mol, XLogP of 2.18, 3 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)methyl]benzoic acid is sourced from PubChem (CID 554985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).