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

C15H8ClNO4 — CID 764212

IUPAC4-chloro-3-(1,3-dioxoisoindol-2-yl)benzoic acid
SMILESO=C(O)c1ccc(Cl)c(N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C15H8ClNO4/c16-11-6-5-8(15(20)21)7-12(11)17-13(18)9-3-1-2-4-10(9)14(17)19/h1-7H,(H,20,21)
InChIKeyFQPJEHGWNHWHAY-UHFFFAOYSA-N
MW301.69 g/mol
LogP2.84
Rot. Bonds2

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

4-chloro-3-(1,3-dioxoisoindol-2-yl)benzoic acid (PubChem CID 764212) has the molecular formula C15H8ClNO4 and a molecular weight of 301.69 g/mol. Its IUPAC name is 4-chloro-3-(1,3-dioxoisoindol-2-yl)benzoic acid.

Molecular Properties

Compound Name4-chloro-3-(1,3-dioxoisoindol-2-yl)benzoic acid
PubChem CID764212
Molecular FormulaC15H8ClNO4
Molecular Weight301.69 g/mol
Exact Mass301.01
IUPAC Name4-chloro-3-(1,3-dioxoisoindol-2-yl)benzoic acid
SMILESO=C(O)c1ccc(Cl)c(N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C15H8ClNO4/c16-11-6-5-8(15(20)21)7-12(11)17-13(18)9-3-1-2-4-10(9)14(17)19/h1-7H,(H,20,21)
InChIKeyFQPJEHGWNHWHAY-UHFFFAOYSA-N
XLogP2.84
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.69
LogP ≤ 52.84
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 4-chloro-3-(1,3-dioxoisoindol-2-yl)benzoic acid?
The IUPAC name of 4-chloro-3-(1,3-dioxoisoindol-2-yl)benzoic acid (CID 764212) is 4-chloro-3-(1,3-dioxoisoindol-2-yl)benzoic acid.
What is the SMILES notation for 4-chloro-3-(1,3-dioxoisoindol-2-yl)benzoic acid?
The canonical SMILES for 4-chloro-3-(1,3-dioxoisoindol-2-yl)benzoic acid is O=C(O)c1ccc(Cl)c(N2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of 4-chloro-3-(1,3-dioxoisoindol-2-yl)benzoic acid?
The InChIKey is FQPJEHGWNHWHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClNO4/c16-11-6-5-8(15(20)21)7-12(11)17-13(18)9-3-1-2-4-10(9)14(17)19/h1-7H,(H,20,21).
What are the key properties of 4-chloro-3-(1,3-dioxoisoindol-2-yl)benzoic acid?
4-chloro-3-(1,3-dioxoisoindol-2-yl)benzoic acid has a molecular weight of 301.69 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(1,3-dioxoisoindol-2-yl)benzoic acid is sourced from PubChem (CID 764212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).