N'-(2,1,3-benzoxadiazol-4-yl)-N-hydroxymethanimidamide

C7H6N4O2 — CID 657551

IUPACN'-(2,1,3-benzoxadiazol-4-yl)-N-hydroxymethanimidamide
SMILESON/C=N/c1cccc2nonc12
InChIInChI=1S/C7H6N4O2/c12-9-4-8-5-2-1-3-6-7(5)11-13-10-6/h1-4,12H,(H,8,9)
InChIKeyCKIMVAXCZRYNJD-UHFFFAOYSA-N
MW178.15 g/mol
LogP0.86
Rot. Bonds2

About N'-(2,1,3-benzoxadiazol-4-yl)-N-hydroxymethanimidamide

N'-(2,1,3-benzoxadiazol-4-yl)-N-hydroxymethanimidamide (PubChem CID 657551) has the molecular formula C7H6N4O2 and a molecular weight of 178.15 g/mol. Its IUPAC name is N'-(2,1,3-benzoxadiazol-4-yl)-N-hydroxymethanimidamide.

Molecular Properties

Compound NameN'-(2,1,3-benzoxadiazol-4-yl)-N-hydroxymethanimidamide
PubChem CID657551
Molecular FormulaC7H6N4O2
Molecular Weight178.15 g/mol
Exact Mass178.05
IUPAC NameN'-(2,1,3-benzoxadiazol-4-yl)-N-hydroxymethanimidamide
SMILESON/C=N/c1cccc2nonc12
InChIInChI=1S/C7H6N4O2/c12-9-4-8-5-2-1-3-6-7(5)11-13-10-6/h1-4,12H,(H,8,9)
InChIKeyCKIMVAXCZRYNJD-UHFFFAOYSA-N
XLogP0.86
TPSA83.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.15
LogP ≤ 50.86
H-Bond Donors ≤ 52
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 N'-(2,1,3-benzoxadiazol-4-yl)-N-hydroxymethanimidamide?
The IUPAC name of N'-(2,1,3-benzoxadiazol-4-yl)-N-hydroxymethanimidamide (CID 657551) is N'-(2,1,3-benzoxadiazol-4-yl)-N-hydroxymethanimidamide.
What is the SMILES notation for N'-(2,1,3-benzoxadiazol-4-yl)-N-hydroxymethanimidamide?
The canonical SMILES for N'-(2,1,3-benzoxadiazol-4-yl)-N-hydroxymethanimidamide is ON/C=N/c1cccc2nonc12.
What is the InChIKey of N'-(2,1,3-benzoxadiazol-4-yl)-N-hydroxymethanimidamide?
The InChIKey is CKIMVAXCZRYNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4O2/c12-9-4-8-5-2-1-3-6-7(5)11-13-10-6/h1-4,12H,(H,8,9).
What are the key properties of N'-(2,1,3-benzoxadiazol-4-yl)-N-hydroxymethanimidamide?
N'-(2,1,3-benzoxadiazol-4-yl)-N-hydroxymethanimidamide has a molecular weight of 178.15 g/mol, XLogP of 0.86, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,1,3-benzoxadiazol-4-yl)-N-hydroxymethanimidamide is sourced from PubChem (CID 657551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).