4-amino-N'-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide

C10H9ClN6O2 — CID 135647004

IUPAC4-amino-N'-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
SMILESN/C(=N\N=C\c1cc(Cl)ccc1O)c1nonc1N
InChIInChI=1S/C10H9ClN6O2/c11-6-1-2-7(18)5(3-6)4-14-15-9(12)8-10(13)17-19-16-8/h1-4,18H,(H2,12,15)(H2,13,17)/b14-4+
InChIKeyMLWKVHXKTLHYCA-LNKIKWGQSA-N
MW280.68 g/mol
LogP0.75
Rot. Bonds3

About 4-amino-N'-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide

4-amino-N'-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 135647004) has the molecular formula C10H9ClN6O2 and a molecular weight of 280.68 g/mol. Its IUPAC name is 4-amino-N'-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound Name4-amino-N'-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID135647004
Molecular FormulaC10H9ClN6O2
Molecular Weight280.68 g/mol
Exact Mass280.05
IUPAC Name4-amino-N'-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
SMILESN/C(=N\N=C\c1cc(Cl)ccc1O)c1nonc1N
InChIInChI=1S/C10H9ClN6O2/c11-6-1-2-7(18)5(3-6)4-14-15-9(12)8-10(13)17-19-16-8/h1-4,18H,(H2,12,15)(H2,13,17)/b14-4+
InChIKeyMLWKVHXKTLHYCA-LNKIKWGQSA-N
XLogP0.75
TPSA135.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.68
LogP ≤ 50.75
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': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N'-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of 4-amino-N'-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide (CID 135647004) is 4-amino-N'-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for 4-amino-N'-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for 4-amino-N'-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide is N/C(=N\N=C\c1cc(Cl)ccc1O)c1nonc1N.
What is the InChIKey of 4-amino-N'-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is MLWKVHXKTLHYCA-LNKIKWGQSA-N. The full InChI is InChI=1S/C10H9ClN6O2/c11-6-1-2-7(18)5(3-6)4-14-15-9(12)8-10(13)17-19-16-8/h1-4,18H,(H2,12,15)(H2,13,17)/b14-4+.
What are the key properties of 4-amino-N'-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide?
4-amino-N'-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 280.68 g/mol, XLogP of 0.75, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N'-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 135647004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).