2-anilino-4,5,6,7-tetraiodoisoindole-1,3-dione

C14H6I4N2O2 — CID 3056383

IUPAC2-anilino-4,5,6,7-tetraiodoisoindole-1,3-dione
SMILESO=C1c2c(I)c(I)c(I)c(I)c2C(=O)N1Nc1ccccc1
InChIInChI=1S/C14H6I4N2O2/c15-9-7-8(10(16)12(18)11(9)17)14(22)20(13(7)21)19-6-4-2-1-3-5-6/h1-5,19H
InChIKeyNNFDNQSETOOMRY-UHFFFAOYSA-N
MW741.83 g/mol
LogP4.73
Rot. Bonds2

About 2-anilino-4,5,6,7-tetraiodoisoindole-1,3-dione

2-anilino-4,5,6,7-tetraiodoisoindole-1,3-dione (PubChem CID 3056383) has the molecular formula C14H6I4N2O2 and a molecular weight of 741.83 g/mol. Its IUPAC name is 2-anilino-4,5,6,7-tetraiodoisoindole-1,3-dione.

Molecular Properties

Compound Name2-anilino-4,5,6,7-tetraiodoisoindole-1,3-dione
PubChem CID3056383
Molecular FormulaC14H6I4N2O2
Molecular Weight741.83 g/mol
Exact Mass741.66
IUPAC Name2-anilino-4,5,6,7-tetraiodoisoindole-1,3-dione
SMILESO=C1c2c(I)c(I)c(I)c(I)c2C(=O)N1Nc1ccccc1
InChIInChI=1S/C14H6I4N2O2/c15-9-7-8(10(16)12(18)11(9)17)14(22)20(13(7)21)19-6-4-2-1-3-5-6/h1-5,19H
InChIKeyNNFDNQSETOOMRY-UHFFFAOYSA-N
XLogP4.73
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500741.83
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

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CID 534310
1-anilino-2,4-dimethyl-4H-imidazol-5-one
CID 143749093
(1R,2S,6R,7S,8S,9R)-4-anilino-8,9-dibromo-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 11879039
(fluorosulfonylsulfonylamino)benzene
CID 18785310
1-(4-benzylanilino)pyrrole-2,5-dione
CID 174578368
N-phenylpyrrol-1-amine
CID 13016198
1-(4-iodophenyl)-2-phenylhydrazine
CID 15723290
3,4-dichloro-1-(3-methylanilino)pyrrole-2,5-dione
CID 58230278
1-anilino-4-methyl-2-methylsulfanyl-4H-imidazol-5-one
CID 10988228
1-phenyl-2-[4-(2-phenylhydrazinyl)phenyl]hydrazine
CID 169215100
1,2-diphenylhydrazine;hydrobromide
CID 162337860
1,5-dianilinopyridin-2-one
CID 56670211

Frequently Asked Questions

What is the IUPAC name of 2-anilino-4,5,6,7-tetraiodoisoindole-1,3-dione?
The IUPAC name of 2-anilino-4,5,6,7-tetraiodoisoindole-1,3-dione (CID 3056383) is 2-anilino-4,5,6,7-tetraiodoisoindole-1,3-dione.
What is the SMILES notation for 2-anilino-4,5,6,7-tetraiodoisoindole-1,3-dione?
The canonical SMILES for 2-anilino-4,5,6,7-tetraiodoisoindole-1,3-dione is O=C1c2c(I)c(I)c(I)c(I)c2C(=O)N1Nc1ccccc1.
What is the InChIKey of 2-anilino-4,5,6,7-tetraiodoisoindole-1,3-dione?
The InChIKey is NNFDNQSETOOMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6I4N2O2/c15-9-7-8(10(16)12(18)11(9)17)14(22)20(13(7)21)19-6-4-2-1-3-5-6/h1-5,19H.
What are the key properties of 2-anilino-4,5,6,7-tetraiodoisoindole-1,3-dione?
2-anilino-4,5,6,7-tetraiodoisoindole-1,3-dione has a molecular weight of 741.83 g/mol, XLogP of 4.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-4,5,6,7-tetraiodoisoindole-1,3-dione is sourced from PubChem (CID 3056383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).