[(4-amino-1,2,5-oxadiazol-3-yl)-[(2,4-dichlorophenyl)methoxyamino]methylidene]-benzylazanium

C17H16Cl2N5O2+ — CID 6343063

IUPAC[(4-amino-1,2,5-oxadiazol-3-yl)-[(2,4-dichlorophenyl)methoxyamino]methylidene]-benzylazanium
SMILESNc1nonc1/C(NOCc1ccc(Cl)cc1Cl)=[NH+]/Cc1ccccc1
InChIInChI=1S/C17H15Cl2N5O2/c18-13-7-6-12(14(19)8-13)10-25-24-17(15-16(20)23-26-22-15)21-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H2,20,23)(H,21,24)/p+1
InChIKeyFQGDWAZXZGAQSP-UHFFFAOYSA-O
MW393.25 g/mol
LogP1.71
Rot. Bonds6

About [(4-amino-1,2,5-oxadiazol-3-yl)-[(2,4-dichlorophenyl)methoxyamino]methylidene]-benzylazanium

[(4-amino-1,2,5-oxadiazol-3-yl)-[(2,4-dichlorophenyl)methoxyamino]methylidene]-benzylazanium (PubChem CID 6343063) has the molecular formula C17H16Cl2N5O2+ and a molecular weight of 393.25 g/mol. Its IUPAC name is [(4-amino-1,2,5-oxadiazol-3-yl)-[(2,4-dichlorophenyl)methoxyamino]methylidene]-benzylazanium.

Molecular Properties

Compound Name[(4-amino-1,2,5-oxadiazol-3-yl)-[(2,4-dichlorophenyl)methoxyamino]methylidene]-benzylazanium
PubChem CID6343063
Molecular FormulaC17H16Cl2N5O2+
Molecular Weight393.25 g/mol
Exact Mass392.07
IUPAC Name[(4-amino-1,2,5-oxadiazol-3-yl)-[(2,4-dichlorophenyl)methoxyamino]methylidene]-benzylazanium
SMILESNc1nonc1/C(NOCc1ccc(Cl)cc1Cl)=[NH+]/Cc1ccccc1
InChIInChI=1S/C17H15Cl2N5O2/c18-13-7-6-12(14(19)8-13)10-25-24-17(15-16(20)23-26-22-15)21-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H2,20,23)(H,21,24)/p+1
InChIKeyFQGDWAZXZGAQSP-UHFFFAOYSA-O
XLogP1.71
TPSA100.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.25
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-1,2,5-oxadiazol-3-yl)-[(2,4-dichlorophenyl)methoxyamino]methylidene]-benzylazanium?
The IUPAC name of [(4-amino-1,2,5-oxadiazol-3-yl)-[(2,4-dichlorophenyl)methoxyamino]methylidene]-benzylazanium (CID 6343063) is [(4-amino-1,2,5-oxadiazol-3-yl)-[(2,4-dichlorophenyl)methoxyamino]methylidene]-benzylazanium.
What is the SMILES notation for [(4-amino-1,2,5-oxadiazol-3-yl)-[(2,4-dichlorophenyl)methoxyamino]methylidene]-benzylazanium?
The canonical SMILES for [(4-amino-1,2,5-oxadiazol-3-yl)-[(2,4-dichlorophenyl)methoxyamino]methylidene]-benzylazanium is Nc1nonc1/C(NOCc1ccc(Cl)cc1Cl)=[NH+]/Cc1ccccc1.
What is the InChIKey of [(4-amino-1,2,5-oxadiazol-3-yl)-[(2,4-dichlorophenyl)methoxyamino]methylidene]-benzylazanium?
The InChIKey is FQGDWAZXZGAQSP-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H15Cl2N5O2/c18-13-7-6-12(14(19)8-13)10-25-24-17(15-16(20)23-26-22-15)21-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H2,20,23)(H,21,24)/p+1.
What are the key properties of [(4-amino-1,2,5-oxadiazol-3-yl)-[(2,4-dichlorophenyl)methoxyamino]methylidene]-benzylazanium?
[(4-amino-1,2,5-oxadiazol-3-yl)-[(2,4-dichlorophenyl)methoxyamino]methylidene]-benzylazanium has a molecular weight of 393.25 g/mol, XLogP of 1.71, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-amino-1,2,5-oxadiazol-3-yl)-[(2,4-dichlorophenyl)methoxyamino]methylidene]-benzylazanium is sourced from PubChem (CID 6343063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).