4-[[[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]-3-phenyloxadiazol-3-ium-5-olate

C19H15IN4O4 — CID 53295630

IUPAC4-[[[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]-3-phenyloxadiazol-3-ium-5-olate
SMILESO=C1CC(NCc2c([O-])on[n+]2-c2ccccc2)C(=O)N1c1ccc(I)cc1
InChIInChI=1S/C19H15IN4O4/c20-12-6-8-13(9-7-12)23-17(25)10-15(18(23)26)21-11-16-19(27)28-22-24(16)14-4-2-1-3-5-14/h1-9,15,21H,10-11H2
InChIKeyVHCYZLQYATWMRP-UHFFFAOYSA-N
MW490.26 g/mol
LogP1.05
Rot. Bonds5

About 4-[[[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]-3-phenyloxadiazol-3-ium-5-olate

4-[[[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]-3-phenyloxadiazol-3-ium-5-olate (PubChem CID 53295630) has the molecular formula C19H15IN4O4 and a molecular weight of 490.26 g/mol. Its IUPAC name is 4-[[[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]-3-phenyloxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-[[[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]-3-phenyloxadiazol-3-ium-5-olate
PubChem CID53295630
Molecular FormulaC19H15IN4O4
Molecular Weight490.26 g/mol
Exact Mass490.01
IUPAC Name4-[[[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]-3-phenyloxadiazol-3-ium-5-olate
SMILESO=C1CC(NCc2c([O-])on[n+]2-c2ccccc2)C(=O)N1c1ccc(I)cc1
InChIInChI=1S/C19H15IN4O4/c20-12-6-8-13(9-7-12)23-17(25)10-15(18(23)26)21-11-16-19(27)28-22-24(16)14-4-2-1-3-5-14/h1-9,15,21H,10-11H2
InChIKeyVHCYZLQYATWMRP-UHFFFAOYSA-N
XLogP1.05
TPSA102.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.26
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[[[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]-3-phenyloxadiazol-3-ium-5-olate
CID 53295394
4-[[[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]-3-phenyloxadiazol-3-ium-5-olate
CID 53295628
4-[[[2,5-dioxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53295618
4-[[[2,5-dioxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]methyl]-3-methyloxadiazol-3-ium-5-olate
CID 53295764
4-[[[(3R)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]benzenesulfonamide
CID 1418366
3-(4-iodoanilino)-1-phenylpyrrolidine-2,5-dione
CID 2859195
3-(benzylamino)-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 2890402
(3R)-3-[(3-fluorophenyl)methylamino]-1-phenylpyrrolidine-2,5-dione
CID 1311152
1-(2-iodophenyl)-3-(pyridin-4-ylmethylamino)pyrrolidine-2,5-dione
CID 4764942
3-[(1-methylpyrazol-3-yl)methylamino]-1-phenylpyrrolidine-2,5-dione
CID 82873070
1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methylamino]pyrrolidine-2,5-dione
CID 53295597
(3R)-3-[(2-fluorophenyl)methylamino]-1-phenylpyrrolidine-2,5-dione
CID 820410

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]-3-phenyloxadiazol-3-ium-5-olate?
The IUPAC name of 4-[[[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]-3-phenyloxadiazol-3-ium-5-olate (CID 53295630) is 4-[[[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]-3-phenyloxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-[[[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]-3-phenyloxadiazol-3-ium-5-olate?
The canonical SMILES for 4-[[[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]-3-phenyloxadiazol-3-ium-5-olate is O=C1CC(NCc2c([O-])on[n+]2-c2ccccc2)C(=O)N1c1ccc(I)cc1.
What is the InChIKey of 4-[[[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]-3-phenyloxadiazol-3-ium-5-olate?
The InChIKey is VHCYZLQYATWMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15IN4O4/c20-12-6-8-13(9-7-12)23-17(25)10-15(18(23)26)21-11-16-19(27)28-22-24(16)14-4-2-1-3-5-14/h1-9,15,21H,10-11H2.
What are the key properties of 4-[[[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]-3-phenyloxadiazol-3-ium-5-olate?
4-[[[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]-3-phenyloxadiazol-3-ium-5-olate has a molecular weight of 490.26 g/mol, XLogP of 1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]-3-phenyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 53295630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).