4-(5-methyl-1,3-dioxoisoindol-2-yl)benzoic acid

C16H11NO4 — CID 1211699

IUPAC4-(5-methyl-1,3-dioxoisoindol-2-yl)benzoic acid
SMILESCc1ccc2c(c1)C(=O)N(c1ccc(C(=O)O)cc1)C2=O
InChIInChI=1S/C16H11NO4/c1-9-2-7-12-13(8-9)15(19)17(14(12)18)11-5-3-10(4-6-11)16(20)21/h2-8H,1H3,(H,20,21)
InChIKeyHENFOGMTHOCWFJ-UHFFFAOYSA-N
MW281.27 g/mol
LogP2.49
Rot. Bonds2

About 4-(5-methyl-1,3-dioxoisoindol-2-yl)benzoic acid

4-(5-methyl-1,3-dioxoisoindol-2-yl)benzoic acid (PubChem CID 1211699) has the molecular formula C16H11NO4 and a molecular weight of 281.27 g/mol. Its IUPAC name is 4-(5-methyl-1,3-dioxoisoindol-2-yl)benzoic acid.

Molecular Properties

Compound Name4-(5-methyl-1,3-dioxoisoindol-2-yl)benzoic acid
PubChem CID1211699
Molecular FormulaC16H11NO4
Molecular Weight281.27 g/mol
Exact Mass281.07
IUPAC Name4-(5-methyl-1,3-dioxoisoindol-2-yl)benzoic acid
SMILESCc1ccc2c(c1)C(=O)N(c1ccc(C(=O)O)cc1)C2=O
InChIInChI=1S/C16H11NO4/c1-9-2-7-12-13(8-9)15(19)17(14(12)18)11-5-3-10(4-6-11)16(20)21/h2-8H,1H3,(H,20,21)
InChIKeyHENFOGMTHOCWFJ-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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Related Compounds

Indoprofen
CID 3718
Ro 40-6055
CID 2126
Bms753
CID 9884820
4-(2,5-Dioxopyrrolidin-1-yl)benzoic acid
CID 351361
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
4-(5-nitro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzoic acid
CID 746816
1,3-Dioxo-2-{4-[(2-oxo-2-phenylethoxy)carbonyl]phenyl}isoindoline-5-carboxylic acid
CID 570285
4-(2,5-dihydro-2,5-dioxo-1H-pyrrol-1-yl)benzoic acid
CID 86925
(S)-Indoprofen
CID 68700
(-)-Indoprofen
CID 93283
Carboxyebselen
CID 192654

Frequently Asked Questions

What is the IUPAC name of 4-(5-methyl-1,3-dioxoisoindol-2-yl)benzoic acid?
The IUPAC name of 4-(5-methyl-1,3-dioxoisoindol-2-yl)benzoic acid (CID 1211699) is 4-(5-methyl-1,3-dioxoisoindol-2-yl)benzoic acid.
What is the SMILES notation for 4-(5-methyl-1,3-dioxoisoindol-2-yl)benzoic acid?
The canonical SMILES for 4-(5-methyl-1,3-dioxoisoindol-2-yl)benzoic acid is Cc1ccc2c(c1)C(=O)N(c1ccc(C(=O)O)cc1)C2=O.
What is the InChIKey of 4-(5-methyl-1,3-dioxoisoindol-2-yl)benzoic acid?
The InChIKey is HENFOGMTHOCWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO4/c1-9-2-7-12-13(8-9)15(19)17(14(12)18)11-5-3-10(4-6-11)16(20)21/h2-8H,1H3,(H,20,21).
What are the key properties of 4-(5-methyl-1,3-dioxoisoindol-2-yl)benzoic acid?
4-(5-methyl-1,3-dioxoisoindol-2-yl)benzoic 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 4-(5-methyl-1,3-dioxoisoindol-2-yl)benzoic acid is sourced from PubChem (CID 1211699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).