2-[(4-amino-1,2,5-oxadiazol-3-yl)iminomethyl]-4,6-diiodophenol

C9H6I2N4O2 — CID 5059865

IUPAC2-[(4-amino-1,2,5-oxadiazol-3-yl)iminomethyl]-4,6-diiodophenol
SMILESNc1nonc1/N=C/c1cc(I)cc(I)c1O
InChIInChI=1S/C9H6I2N4O2/c10-5-1-4(7(16)6(11)2-5)3-13-9-8(12)14-17-15-9/h1-3,16H,(H2,12,14)/b13-3+
InChIKeyQOUJRNMCOAYZBG-QLKAYGNNSA-N
MW455.98 g/mol
LogP2.32
Rot. Bonds2

About 2-[(4-amino-1,2,5-oxadiazol-3-yl)iminomethyl]-4,6-diiodophenol

2-[(4-amino-1,2,5-oxadiazol-3-yl)iminomethyl]-4,6-diiodophenol (PubChem CID 5059865) has the molecular formula C9H6I2N4O2 and a molecular weight of 455.98 g/mol. Its IUPAC name is 2-[(4-amino-1,2,5-oxadiazol-3-yl)iminomethyl]-4,6-diiodophenol.

Molecular Properties

Compound Name2-[(4-amino-1,2,5-oxadiazol-3-yl)iminomethyl]-4,6-diiodophenol
PubChem CID5059865
Molecular FormulaC9H6I2N4O2
Molecular Weight455.98 g/mol
Exact Mass455.86
IUPAC Name2-[(4-amino-1,2,5-oxadiazol-3-yl)iminomethyl]-4,6-diiodophenol
SMILESNc1nonc1/N=C/c1cc(I)cc(I)c1O
InChIInChI=1S/C9H6I2N4O2/c10-5-1-4(7(16)6(11)2-5)3-13-9-8(12)14-17-15-9/h1-3,16H,(H2,12,14)/b13-3+
InChIKeyQOUJRNMCOAYZBG-QLKAYGNNSA-N
XLogP2.32
TPSA97.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.98
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(4-Methylfurazan-3-yliminomethyl)phenol
CID 583538
2-[(4-Amino-furazan-3-ylimino)-methyl]-phenol
CID 766083
2-[(1E)-2-(4-amino(1,2,5-oxadiazol-3-yl))-2-azavinyl]-4-bromophenol
CID 794712
2,4-Diiodo-6-[(4-methyl-1,2,5-oxadiazol-3-yl)iminomethyl]phenol
CID 2867079
(Z)-4-Amino-N'-[(E)-[(2-hydroxyphenyl)methylidene]amino]-1,2,5-oxadiazole-3-carboximidamide
CID 135470773
4-amino-N'-[(Z)-(2-hydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 136767805
2-[[4-[(2-Hydroxyphenyl)methylideneamino]-1,2,5-oxadiazol-3-yl]iminomethyl]phenol
CID 678300
[[Amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino]-[(2-hydroxyphenyl)methylidene]azanium
CID 2252174
4-amino-N'-[(2-hydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 2252175
2-[(1E)-2-(4-amino(1,2,5-oxadiazol-3-yl))-2-azavinyl]-4-chlorophenol
CID 3533148
(E)-[[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino]-[(2-hydroxyphenyl)methylidene]azanium
CID 135804417
4-amino-N'-[(E)-(2-hydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 135804418

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-1,2,5-oxadiazol-3-yl)iminomethyl]-4,6-diiodophenol?
The IUPAC name of 2-[(4-amino-1,2,5-oxadiazol-3-yl)iminomethyl]-4,6-diiodophenol (CID 5059865) is 2-[(4-amino-1,2,5-oxadiazol-3-yl)iminomethyl]-4,6-diiodophenol.
What is the SMILES notation for 2-[(4-amino-1,2,5-oxadiazol-3-yl)iminomethyl]-4,6-diiodophenol?
The canonical SMILES for 2-[(4-amino-1,2,5-oxadiazol-3-yl)iminomethyl]-4,6-diiodophenol is Nc1nonc1/N=C/c1cc(I)cc(I)c1O.
What is the InChIKey of 2-[(4-amino-1,2,5-oxadiazol-3-yl)iminomethyl]-4,6-diiodophenol?
The InChIKey is QOUJRNMCOAYZBG-QLKAYGNNSA-N. The full InChI is InChI=1S/C9H6I2N4O2/c10-5-1-4(7(16)6(11)2-5)3-13-9-8(12)14-17-15-9/h1-3,16H,(H2,12,14)/b13-3+.
What are the key properties of 2-[(4-amino-1,2,5-oxadiazol-3-yl)iminomethyl]-4,6-diiodophenol?
2-[(4-amino-1,2,5-oxadiazol-3-yl)iminomethyl]-4,6-diiodophenol has a molecular weight of 455.98 g/mol, XLogP of 2.32, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-1,2,5-oxadiazol-3-yl)iminomethyl]-4,6-diiodophenol is sourced from PubChem (CID 5059865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).