2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylic acid

C15H8ClNO4 — CID 728369

IUPAC2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1)C2=O
InChIInChI=1S/C15H8ClNO4/c16-9-2-4-10(5-3-9)17-13(18)11-6-1-8(15(20)21)7-12(11)14(17)19/h1-7H,(H,20,21)
InChIKeyVNHFPPONXAFBPE-UHFFFAOYSA-N
MW301.69 g/mol
LogP2.84
Rot. Bonds2

About 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylic acid

2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 728369) has the molecular formula C15H8ClNO4 and a molecular weight of 301.69 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylic acid
PubChem CID728369
Molecular FormulaC15H8ClNO4
Molecular Weight301.69 g/mol
Exact Mass301.01
IUPAC Name2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1)C2=O
InChIInChI=1S/C15H8ClNO4/c16-9-2-4-10(5-3-9)17-13(18)11-6-1-8(15(20)21)7-12(11)14(17)19/h1-7H,(H,20,21)
InChIKeyVNHFPPONXAFBPE-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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Related Compounds

3-oxo-2-phenyl-2,3-dihydro-1H-isoindole-4-carboxylic acid
CID 784235
4-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)benzoic acid
CID 246499
2-(naphthalen-1-yl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 690727
4-(5,6-Dichloro-1,3-dioxo-1,3-dihydro-isoindol-2-yl)-benzoic acid
CID 767467
4-(5-tert-butyl-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzoic acid
CID 1211700
4-(5-Methyl-1,3-dioxoisoindol-2-yl)benzoic acid
CID 1211699
2-(4-Anilinophenyl)-1,3-dioxo-5-isoindolinecarboxylic acid
CID 5214128
2-[3-(tert-butylcarbamoyl)phenyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 1366285
2-(2,6-Dimethylphenyl)-1,3-dioxoisoindoline-5-carboxylic acid
CID 477697
2-(2,5-dichlorophenyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 690221
1,3-dioxo-2-{3-[(2E)-3-phenylprop-2-enoyl]phenyl}-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 5718242
5-Chloro-2-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]benzoic acid
CID 127037755

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylic acid?
The IUPAC name of 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylic acid (CID 728369) is 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylic acid?
The canonical SMILES for 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylic acid is O=C(O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1)C2=O.
What is the InChIKey of 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylic acid?
The InChIKey is VNHFPPONXAFBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClNO4/c16-9-2-4-10(5-3-9)17-13(18)11-6-1-8(15(20)21)7-12(11)14(17)19/h1-7H,(H,20,21).
What are the key properties of 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylic acid?
2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylic 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 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 728369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).