2-(4-iodo-2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate

C16H9INO4- — CID 6990160

IUPAC2-(4-iodo-2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCc1cc(I)ccc1N1C(=O)c2ccc(C(=O)[O-])cc2C1=O
InChIInChI=1S/C16H10INO4/c1-8-6-10(17)3-5-13(8)18-14(19)11-4-2-9(16(21)22)7-12(11)15(18)20/h2-7H,1H3,(H,21,22)/p-1
InChIKeyJQFOHRHSVYGSBH-UHFFFAOYSA-M
MW406.16 g/mol
LogP1.76
Rot. Bonds2

About 2-(4-iodo-2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate

2-(4-iodo-2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 6990160) has the molecular formula C16H9INO4- and a molecular weight of 406.16 g/mol. Its IUPAC name is 2-(4-iodo-2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name2-(4-iodo-2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID6990160
Molecular FormulaC16H9INO4-
Molecular Weight406.16 g/mol
Exact Mass405.96
IUPAC Name2-(4-iodo-2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCc1cc(I)ccc1N1C(=O)c2ccc(C(=O)[O-])cc2C1=O
InChIInChI=1S/C16H10INO4/c1-8-6-10(17)3-5-13(8)18-14(19)11-4-2-9(16(21)22)7-12(11)15(18)20/h2-7H,1H3,(H,21,22)/p-1
InChIKeyJQFOHRHSVYGSBH-UHFFFAOYSA-M
XLogP1.76
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.16
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-methylphenyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 102007666
2-(2-methyl-5-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 6943725
2-(4-bromo-2-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 1363480
3-[5-(4-carboxylatophenyl)sulfonyl-1,3-dioxoisoindol-2-yl]-4-methylbenzoate
CID 2262954
2-(4-methoxy-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 7070856
5-[2-[4-(3,4-dimethylphenyl)-2-methylphenyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione
CID 118569732
5-[1,3-dioxo-2-(2,4,5-trimethylphenyl)isoindole-5-carbonyl]-2-methylisoindole-1,3-dione
CID 140839769
2-tert-butyl-1,3-dioxoisoindole-5-carboxylate
CID 7013506
2-ethyl-1,3-dioxoisoindole-5-carboxylate
CID 3638476
1,3-dioxo-2-pyrimidin-2-ylisoindole-5-carboxylate
CID 3575165
1,3-dioxo-2-pyridin-4-ylisoindole-5-carboxylate
CID 5054154
3-[5-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]-4-methylbenzoate
CID 5060209

Frequently Asked Questions

What is the IUPAC name of 2-(4-iodo-2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of 2-(4-iodo-2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate (CID 6990160) is 2-(4-iodo-2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for 2-(4-iodo-2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for 2-(4-iodo-2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate is Cc1cc(I)ccc1N1C(=O)c2ccc(C(=O)[O-])cc2C1=O.
What is the InChIKey of 2-(4-iodo-2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is JQFOHRHSVYGSBH-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H10INO4/c1-8-6-10(17)3-5-13(8)18-14(19)11-4-2-9(16(21)22)7-12(11)15(18)20/h2-7H,1H3,(H,21,22)/p-1.
What are the key properties of 2-(4-iodo-2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate?
2-(4-iodo-2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 406.16 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-iodo-2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 6990160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).