4-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-3-iodobenzoic acid

C15H12INO4 — CID 167333172

IUPAC4-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-3-iodobenzoic acid
SMILESO=C(O)c1ccc(N2C(=O)C3=C(CCCC3)C2=O)c(I)c1
InChIInChI=1S/C15H12INO4/c16-11-7-8(15(20)21)5-6-12(11)17-13(18)9-3-1-2-4-10(9)14(17)19/h5-7H,1-4H2,(H,20,21)
InChIKeyYYILDJVTEOQRQD-UHFFFAOYSA-N
MW397.17 g/mol
LogP2.73
Rot. Bonds2

About 4-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-3-iodobenzoic acid

4-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-3-iodobenzoic acid (PubChem CID 167333172) has the molecular formula C15H12INO4 and a molecular weight of 397.17 g/mol. Its IUPAC name is 4-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-3-iodobenzoic acid.

Molecular Properties

Compound Name4-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-3-iodobenzoic acid
PubChem CID167333172
Molecular FormulaC15H12INO4
Molecular Weight397.17 g/mol
Exact Mass396.98
IUPAC Name4-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-3-iodobenzoic acid
SMILESO=C(O)c1ccc(N2C(=O)C3=C(CCCC3)C2=O)c(I)c1
InChIInChI=1S/C15H12INO4/c16-11-7-8(15(20)21)5-6-12(11)17-13(18)9-3-1-2-4-10(9)14(17)19/h5-7H,1-4H2,(H,20,21)
InChIKeyYYILDJVTEOQRQD-UHFFFAOYSA-N
XLogP2.73
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.17
LogP ≤ 52.73
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

5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluoro-2-iodobenzoic acid
CID 67866615
4-chloro-3-(2,7-dioxoazepan-1-yl)benzoic acid
CID 43446726
3-amino-4-(2-oxopiperidin-1-yl)benzoic acid
CID 63117149
4-(azocan-1-yl)-3-chlorobenzoic acid
CID 63088316
3-chloro-4-piperidin-1-ylbenzoic acid
CID 18956231
[4-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-3-fluorophenyl] acetate
CID 134124270
5-carboxy-2-iodophenolate
CID 54694279
3-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-4-iodobenzoic acid
CID 112750110
CID 67200510
CID 67200510
5,6,7,8,9,10,11,12-octahydrobenzo[10]annulene-3-carboxylic acid
CID 163567467
3-(2,5-dioxopyrrolidin-1-yl)-4-fluorobenzoic acid
CID 60828364
2-[2-bromo-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]acetic acid
CID 70412826

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-3-iodobenzoic acid?
The IUPAC name of 4-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-3-iodobenzoic acid (CID 167333172) is 4-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-3-iodobenzoic acid.
What is the SMILES notation for 4-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-3-iodobenzoic acid?
The canonical SMILES for 4-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-3-iodobenzoic acid is O=C(O)c1ccc(N2C(=O)C3=C(CCCC3)C2=O)c(I)c1.
What is the InChIKey of 4-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-3-iodobenzoic acid?
The InChIKey is YYILDJVTEOQRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12INO4/c16-11-7-8(15(20)21)5-6-12(11)17-13(18)9-3-1-2-4-10(9)14(17)19/h5-7H,1-4H2,(H,20,21).
What are the key properties of 4-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-3-iodobenzoic acid?
4-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-3-iodobenzoic acid has a molecular weight of 397.17 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-3-iodobenzoic acid is sourced from PubChem (CID 167333172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).