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

C12H13BrN6O3 — CID 135698983

IUPAC4-amino-N'-[(E)-(2-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
SMILESCCOc1cc(/C=N/N=C(\N)c2nonc2N)c(Br)cc1O
InChIInChI=1S/C12H13BrN6O3/c1-2-21-9-3-6(7(13)4-8(9)20)5-16-17-11(14)10-12(15)19-22-18-10/h3-5,20H,2H2,1H3,(H2,14,17)(H2,15,19)/b16-5+
InChIKeyFNSNKNHJPFEKEC-FZSIALSZSA-N
MW369.18 g/mol
LogP1.26
Rot. Bonds5

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

4-amino-N'-[(E)-(2-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 135698983) has the molecular formula C12H13BrN6O3 and a molecular weight of 369.18 g/mol. Its IUPAC name is 4-amino-N'-[(E)-(2-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound Name4-amino-N'-[(E)-(2-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID135698983
Molecular FormulaC12H13BrN6O3
Molecular Weight369.18 g/mol
Exact Mass368.02
IUPAC Name4-amino-N'-[(E)-(2-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
SMILESCCOc1cc(/C=N/N=C(\N)c2nonc2N)c(Br)cc1O
InChIInChI=1S/C12H13BrN6O3/c1-2-21-9-3-6(7(13)4-8(9)20)5-16-17-11(14)10-12(15)19-22-18-10/h3-5,20H,2H2,1H3,(H2,14,17)(H2,15,19)/b16-5+
InChIKeyFNSNKNHJPFEKEC-FZSIALSZSA-N
XLogP1.26
TPSA145.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.18
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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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Related Compounds

4-amino-N'-[(2,4-diethoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 3124553
4-amino-N'-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 136859038
4-amino-N'-[(2,4-diethoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 91945201
4-amino-N'-[(Z)-(4-bromo-2,5-dimethoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 40542746
4-amino-N'-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 44662339
4-amino-N'-[(3,4-dihydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 135601214
4-amino-N'-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 135688105
4-amino-N'-[[2-(cyanomethoxy)phenyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 91945235
4-amino-N'-[(4-ethylphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 43834602
4-amino-N'-[(E)-[2-[(4-bromophenyl)methoxy]-5-nitrophenyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 131666234
4-amino-N'-[(4-hydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 2841390
4-amino-N'-[(E)-(5-bromofuran-2-yl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 131666085

Frequently Asked Questions

What is the IUPAC name of 4-amino-N'-[(E)-(2-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of 4-amino-N'-[(E)-(2-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide (CID 135698983) is 4-amino-N'-[(E)-(2-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for 4-amino-N'-[(E)-(2-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for 4-amino-N'-[(E)-(2-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide is CCOc1cc(/C=N/N=C(\N)c2nonc2N)c(Br)cc1O.
What is the InChIKey of 4-amino-N'-[(E)-(2-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is FNSNKNHJPFEKEC-FZSIALSZSA-N. The full InChI is InChI=1S/C12H13BrN6O3/c1-2-21-9-3-6(7(13)4-8(9)20)5-16-17-11(14)10-12(15)19-22-18-10/h3-5,20H,2H2,1H3,(H2,14,17)(H2,15,19)/b16-5+.
What are the key properties of 4-amino-N'-[(E)-(2-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide?
4-amino-N'-[(E)-(2-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 369.18 g/mol, XLogP of 1.26, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N'-[(E)-(2-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 135698983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).