2-(1,3-dioxoisoindol-2-yl)-5-iodo-3-methylbenzoic acid

C16H10INO4 — CID 168517368

IUPAC2-(1,3-dioxoisoindol-2-yl)-5-iodo-3-methylbenzoic acid
SMILESCc1cc(I)cc(C(=O)O)c1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H10INO4/c1-8-6-9(17)7-12(16(21)22)13(8)18-14(19)10-4-2-3-5-11(10)15(18)20/h2-7H,1H3,(H,21,22)
InChIKeyKHDZMMRGJLIFRS-UHFFFAOYSA-N
MW407.16 g/mol
LogP3.10
Rot. Bonds2

About 2-(1,3-dioxoisoindol-2-yl)-5-iodo-3-methylbenzoic acid

2-(1,3-dioxoisoindol-2-yl)-5-iodo-3-methylbenzoic acid (PubChem CID 168517368) has the molecular formula C16H10INO4 and a molecular weight of 407.16 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-5-iodo-3-methylbenzoic acid.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)-5-iodo-3-methylbenzoic acid
PubChem CID168517368
Molecular FormulaC16H10INO4
Molecular Weight407.16 g/mol
Exact Mass406.97
IUPAC Name2-(1,3-dioxoisoindol-2-yl)-5-iodo-3-methylbenzoic acid
SMILESCc1cc(I)cc(C(=O)O)c1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H10INO4/c1-8-6-9(17)7-12(16(21)22)13(8)18-14(19)10-4-2-3-5-11(10)15(18)20/h2-7H,1H3,(H,21,22)
InChIKeyKHDZMMRGJLIFRS-UHFFFAOYSA-N
XLogP3.10
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.16
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3,5-dichloro-2-(1,3-dioxoisoindol-2-yl)benzoic acid
CID 131107493
4-(1,3-dioxoisoindol-2-yl)phthalic acid
CID 168515933
2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-methylbenzoic acid
CID 60998230
5-(1,3-dioxoisoindol-2-yl)-4-methyl-6-oxo-1H-pyridine-2-carboxamide
CID 135273282
2-(2,6-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 139199918
ethyl 4-(1,3-dioxoisoindol-2-yl)-3,5-diiodobenzoate
CID 168517610
2-(4-bromo-2-chloro-6-methylphenyl)isoindole-1,3-dione
CID 168516145
2-(1,3-dioxoisoindol-2-yl)-5-hydroxybenzoic acid
CID 61406083
2-bromo-5-(1,3-dioxoisoindol-2-yl)benzoic acid
CID 115296034
2-[[3-(1,3-dioxoisoindol-2-yl)-4-methylbenzoyl]amino]-5-hydroxybenzoic acid
CID 17370705
2-(2-tert-butyl-6-methylphenyl)-1,3-dioxoisoindole-4-carboxylic acid
CID 70495321
2-hydroxy-5-(2-methylphenyl)benzoic acid
CID 4192838

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-5-iodo-3-methylbenzoic acid?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-5-iodo-3-methylbenzoic acid (CID 168517368) is 2-(1,3-dioxoisoindol-2-yl)-5-iodo-3-methylbenzoic acid.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-5-iodo-3-methylbenzoic acid?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-5-iodo-3-methylbenzoic acid is Cc1cc(I)cc(C(=O)O)c1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-5-iodo-3-methylbenzoic acid?
The InChIKey is KHDZMMRGJLIFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10INO4/c1-8-6-9(17)7-12(16(21)22)13(8)18-14(19)10-4-2-3-5-11(10)15(18)20/h2-7H,1H3,(H,21,22).
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-5-iodo-3-methylbenzoic acid?
2-(1,3-dioxoisoindol-2-yl)-5-iodo-3-methylbenzoic acid has a molecular weight of 407.16 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)-5-iodo-3-methylbenzoic acid is sourced from PubChem (CID 168517368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).