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

C10H10N6O3 — CID 135601214

IUPAC4-amino-N'-[(3,4-dihydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
SMILESN/C(=N\N=Cc1ccc(O)c(O)c1)c1nonc1N
InChIInChI=1S/C10H10N6O3/c11-9(8-10(12)16-19-15-8)14-13-4-5-1-2-6(17)7(18)3-5/h1-4,17-18H,(H2,11,14)(H2,12,16)
InChIKeyOWUYROYGAKTCAH-UHFFFAOYSA-N
MW262.23 g/mol
LogP-0.20
Rot. Bonds3

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

4-amino-N'-[(3,4-dihydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 135601214) has the molecular formula C10H10N6O3 and a molecular weight of 262.23 g/mol. Its IUPAC name is 4-amino-N'-[(3,4-dihydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound Name4-amino-N'-[(3,4-dihydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID135601214
Molecular FormulaC10H10N6O3
Molecular Weight262.23 g/mol
Exact Mass262.08
IUPAC Name4-amino-N'-[(3,4-dihydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
SMILESN/C(=N\N=Cc1ccc(O)c(O)c1)c1nonc1N
InChIInChI=1S/C10H10N6O3/c11-9(8-10(12)16-19-15-8)14-13-4-5-1-2-6(17)7(18)3-5/h1-4,17-18H,(H2,11,14)(H2,12,16)
InChIKeyOWUYROYGAKTCAH-UHFFFAOYSA-N
XLogP-0.20
TPSA156.14 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 5-0.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-amino-N'-[(4-hydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 2841390
4-amino-N'-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 136859038
4-amino-N'-[(4-fluorophenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 4068250
4-amino-N'-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 6850962
4-amino-N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 11836695
4-amino-N'-[(4-ethylphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 43834602
4-amino-N'-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 46500092
4-amino-N'-[(E)-(3-phenoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 134080594
4-amino-N'-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 6036961
4-amino-N'-[(E)-(3-methylthiophen-2-yl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 7788258
4-amino-N'-[(E)-(5-bromofuran-2-yl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 131666085
4-amino-N'-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 135688105

Frequently Asked Questions

What is the IUPAC name of 4-amino-N'-[(3,4-dihydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of 4-amino-N'-[(3,4-dihydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide (CID 135601214) is 4-amino-N'-[(3,4-dihydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for 4-amino-N'-[(3,4-dihydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for 4-amino-N'-[(3,4-dihydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide is N/C(=N\N=Cc1ccc(O)c(O)c1)c1nonc1N.
What is the InChIKey of 4-amino-N'-[(3,4-dihydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is OWUYROYGAKTCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N6O3/c11-9(8-10(12)16-19-15-8)14-13-4-5-1-2-6(17)7(18)3-5/h1-4,17-18H,(H2,11,14)(H2,12,16).
What are the key properties of 4-amino-N'-[(3,4-dihydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide?
4-amino-N'-[(3,4-dihydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 262.23 g/mol, XLogP of -0.20, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N'-[(3,4-dihydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 135601214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).