4-amino-N-[(Z)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide

C10H7BrIN5O3 — CID 137089066

IUPAC4-amino-N-[(Z)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide
SMILESNc1nonc1C(=O)N/N=C\c1cc(Br)cc(I)c1O
InChIInChI=1S/C10H7BrIN5O3/c11-5-1-4(8(18)6(12)2-5)3-14-15-10(19)7-9(13)17-20-16-7/h1-3,18H,(H2,13,17)(H,15,19)/b14-3-
InChIKeyGFHXCXLTGWCJPT-BNNQUZSASA-N
MW452.01 g/mol
LogP1.49
Rot. Bonds3

About 4-amino-N-[(Z)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide

4-amino-N-[(Z)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide (PubChem CID 137089066) has the molecular formula C10H7BrIN5O3 and a molecular weight of 452.01 g/mol. Its IUPAC name is 4-amino-N-[(Z)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name4-amino-N-[(Z)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide
PubChem CID137089066
Molecular FormulaC10H7BrIN5O3
Molecular Weight452.01 g/mol
Exact Mass450.88
IUPAC Name4-amino-N-[(Z)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide
SMILESNc1nonc1C(=O)N/N=C\c1cc(Br)cc(I)c1O
InChIInChI=1S/C10H7BrIN5O3/c11-5-1-4(8(18)6(12)2-5)3-14-15-10(19)7-9(13)17-20-16-7/h1-3,18H,(H2,13,17)(H,15,19)/b14-3-
InChIKeyGFHXCXLTGWCJPT-BNNQUZSASA-N
XLogP1.49
TPSA126.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.01
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]urea
CID 136887163
1-[(Z)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-3-[(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]urea
CID 137138183
1,3-bis[(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]urea
CID 3450915
4-amino-N-[(3,5-dibromo-2-propan-2-yloxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide
CID 5074141
4-amino-N-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide
CID 135606159
4-amino-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide
CID 5497402
N-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]furan-2-carboxamide
CID 137173095
4-amino-N-[(4-bromo-2,5-dimethoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide
CID 1004986
5-bromo-N-[(Z)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 137173741
N-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
CID 135536280
4-amino-N-[(Z)-(2-chlorophenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide
CID 5368165
N-[(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-3-fluorobenzamide
CID 1378674

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(Z)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide?
The IUPAC name of 4-amino-N-[(Z)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide (CID 137089066) is 4-amino-N-[(Z)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide.
What is the SMILES notation for 4-amino-N-[(Z)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide?
The canonical SMILES for 4-amino-N-[(Z)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide is Nc1nonc1C(=O)N/N=C\c1cc(Br)cc(I)c1O.
What is the InChIKey of 4-amino-N-[(Z)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is GFHXCXLTGWCJPT-BNNQUZSASA-N. The full InChI is InChI=1S/C10H7BrIN5O3/c11-5-1-4(8(18)6(12)2-5)3-14-15-10(19)7-9(13)17-20-16-7/h1-3,18H,(H2,13,17)(H,15,19)/b14-3-.
What are the key properties of 4-amino-N-[(Z)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide?
4-amino-N-[(Z)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 452.01 g/mol, XLogP of 1.49, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(Z)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 137089066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).