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

C10H8Cl2N6O2 — CID 135688105

IUPAC4-amino-N'-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
SMILESN/C(=N/N=C/c1cc(Cl)cc(Cl)c1O)c1nonc1N
InChIInChI=1S/C10H8Cl2N6O2/c11-5-1-4(8(19)6(12)2-5)3-15-16-9(13)7-10(14)18-20-17-7/h1-3,19H,(H2,13,16)(H2,14,18)/b15-3+
InChIKeyZORRAEKZTSFBHB-CRKCGEKBSA-N
MW315.12 g/mol
LogP1.40
Rot. Bonds3

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

4-amino-N'-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 135688105) has the molecular formula C10H8Cl2N6O2 and a molecular weight of 315.12 g/mol. Its IUPAC name is 4-amino-N'-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound Name4-amino-N'-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID135688105
Molecular FormulaC10H8Cl2N6O2
Molecular Weight315.12 g/mol
Exact Mass314.01
IUPAC Name4-amino-N'-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
SMILESN/C(=N/N=C/c1cc(Cl)cc(Cl)c1O)c1nonc1N
InChIInChI=1S/C10H8Cl2N6O2/c11-5-1-4(8(19)6(12)2-5)3-15-16-9(13)7-10(14)18-20-17-7/h1-3,19H,(H2,13,16)(H2,14,18)/b15-3+
InChIKeyZORRAEKZTSFBHB-CRKCGEKBSA-N
XLogP1.40
TPSA135.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.12
LogP ≤ 51.40
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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Related Compounds

2,4-dichloro-6-[(E)-hydrazinylidenemethyl]phenol
CID 135445572
4-amino-N'-[(4-hydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 2841390
4-amino-N'-[(3,4-dihydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 135601214
4-amino-N'-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 3379903
4-amino-N'-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 44662339
4-amino-N'-[(Z)-(4-bromo-2,5-dimethoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 40542746
4-amino-N'-[(E)-(2-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 135698983
4-amino-N'-[(4-fluorophenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 4068250
4-amino-N'-[(2,4-diethoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 3124553
4-amino-N'-[(2,4-diethoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 91945201
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

Frequently Asked Questions

What is the IUPAC name of 4-amino-N'-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of 4-amino-N'-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide (CID 135688105) is 4-amino-N'-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for 4-amino-N'-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for 4-amino-N'-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide is N/C(=N/N=C/c1cc(Cl)cc(Cl)c1O)c1nonc1N.
What is the InChIKey of 4-amino-N'-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is ZORRAEKZTSFBHB-CRKCGEKBSA-N. The full InChI is InChI=1S/C10H8Cl2N6O2/c11-5-1-4(8(19)6(12)2-5)3-15-16-9(13)7-10(14)18-20-17-7/h1-3,19H,(H2,13,16)(H2,14,18)/b15-3+.
What are the key properties of 4-amino-N'-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide?
4-amino-N'-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 315.12 g/mol, XLogP of 1.40, 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)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 135688105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).