3-(1,3-dioxoisoindol-2-yl)-4-methylbenzoic acid

C16H11NO4 — CID 734887

IUPAC3-(1,3-dioxoisoindol-2-yl)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H11NO4/c1-9-6-7-10(16(20)21)8-13(9)17-14(18)11-4-2-3-5-12(11)15(17)19/h2-8H,1H3,(H,20,21)
InChIKeyANMZERJXLKKHDQ-UHFFFAOYSA-N
MW281.27 g/mol
LogP2.49
Rot. Bonds2

About 3-(1,3-dioxoisoindol-2-yl)-4-methylbenzoic acid

3-(1,3-dioxoisoindol-2-yl)-4-methylbenzoic acid (PubChem CID 734887) has the molecular formula C16H11NO4 and a molecular weight of 281.27 g/mol. Its IUPAC name is 3-(1,3-dioxoisoindol-2-yl)-4-methylbenzoic acid.

Molecular Properties

Compound Name3-(1,3-dioxoisoindol-2-yl)-4-methylbenzoic acid
PubChem CID734887
Molecular FormulaC16H11NO4
Molecular Weight281.27 g/mol
Exact Mass281.07
IUPAC Name3-(1,3-dioxoisoindol-2-yl)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H11NO4/c1-9-6-7-10(16(20)21)8-13(9)17-14(18)11-4-2-3-5-12(11)15(17)19/h2-8H,1H3,(H,20,21)
InChIKeyANMZERJXLKKHDQ-UHFFFAOYSA-N
XLogP2.49
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.49
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)-4-methylbenzoic acid?
The IUPAC name of 3-(1,3-dioxoisoindol-2-yl)-4-methylbenzoic acid (CID 734887) is 3-(1,3-dioxoisoindol-2-yl)-4-methylbenzoic acid.
What is the SMILES notation for 3-(1,3-dioxoisoindol-2-yl)-4-methylbenzoic acid?
The canonical SMILES for 3-(1,3-dioxoisoindol-2-yl)-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 3-(1,3-dioxoisoindol-2-yl)-4-methylbenzoic acid?
The InChIKey is ANMZERJXLKKHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO4/c1-9-6-7-10(16(20)21)8-13(9)17-14(18)11-4-2-3-5-12(11)15(17)19/h2-8H,1H3,(H,20,21).
What are the key properties of 3-(1,3-dioxoisoindol-2-yl)-4-methylbenzoic acid?
3-(1,3-dioxoisoindol-2-yl)-4-methylbenzoic acid has a molecular weight of 281.27 g/mol, XLogP of 2.49, 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)-4-methylbenzoic acid is sourced from PubChem (CID 734887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).