N'-hydroxy-2,1,3-benzoxadiazole-5-carboximidamide

C7H6N4O2 — CID 2821550

IUPACN'-hydroxy-2,1,3-benzoxadiazole-5-carboximidamide
SMILESNC(=NO)c1ccc2nonc2c1
InChIInChI=1S/C7H6N4O2/c8-7(9-12)4-1-2-5-6(3-4)11-13-10-5/h1-3,12H,(H2,8,9)
InChIKeyOJACFSFQINRGNT-UHFFFAOYSA-N
MW178.15 g/mol
LogP0.32
Rot. Bonds1

About N'-hydroxy-2,1,3-benzoxadiazole-5-carboximidamide

N'-hydroxy-2,1,3-benzoxadiazole-5-carboximidamide (PubChem CID 2821550) has the molecular formula C7H6N4O2 and a molecular weight of 178.15 g/mol. Its IUPAC name is N'-hydroxy-2,1,3-benzoxadiazole-5-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-2,1,3-benzoxadiazole-5-carboximidamide
PubChem CID2821550
Molecular FormulaC7H6N4O2
Molecular Weight178.15 g/mol
Exact Mass178.05
IUPAC NameN'-hydroxy-2,1,3-benzoxadiazole-5-carboximidamide
SMILESNC(=NO)c1ccc2nonc2c1
InChIInChI=1S/C7H6N4O2/c8-7(9-12)4-1-2-5-6(3-4)11-13-10-5/h1-3,12H,(H2,8,9)
InChIKeyOJACFSFQINRGNT-UHFFFAOYSA-N
XLogP0.32
TPSA97.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.15
LogP ≤ 50.32
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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-hydroxyquinoline-6-carboximidamide
CID 59214181
[[amino(2,1,3-benzoxadiazol-5-yl)methylidene]amino] N-(3-chlorophenyl)carbamate
CID 2821570
N'-hydroxy-2-[4-[6-(N'-hydroxycarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboximidamide
CID 147189272
N'-hydroxybenzenecarboximidamide
CID 142861747
N'-hydroxy-4-[4-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]phenyl]benzenecarboximidamide
CID 135407879
N'-hydroxy-3-methylbenzenecarboximidamide
CID 162202893
N'-hydroxybenzenecarboximidamide;pentahydrate
CID 174367022
N'-hydroxy-3-phenylbenzenecarboximidamide
CID 6023857
3-fluoro-N',4-dihydroxybenzenecarboximidamide
CID 135741555
3-bromo-4-chloro-N'-hydroxybenzenecarboximidamide
CID 115565457
3-bromo-4-fluoro-N'-hydroxybenzenecarboximidamide
CID 2756972
2-fluoro-N'-hydroxypyridine-4-carboximidamide
CID 137242090

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2,1,3-benzoxadiazole-5-carboximidamide?
The IUPAC name of N'-hydroxy-2,1,3-benzoxadiazole-5-carboximidamide (CID 2821550) is N'-hydroxy-2,1,3-benzoxadiazole-5-carboximidamide.
What is the SMILES notation for N'-hydroxy-2,1,3-benzoxadiazole-5-carboximidamide?
The canonical SMILES for N'-hydroxy-2,1,3-benzoxadiazole-5-carboximidamide is NC(=NO)c1ccc2nonc2c1.
What is the InChIKey of N'-hydroxy-2,1,3-benzoxadiazole-5-carboximidamide?
The InChIKey is OJACFSFQINRGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4O2/c8-7(9-12)4-1-2-5-6(3-4)11-13-10-5/h1-3,12H,(H2,8,9).
What are the key properties of N'-hydroxy-2,1,3-benzoxadiazole-5-carboximidamide?
N'-hydroxy-2,1,3-benzoxadiazole-5-carboximidamide has a molecular weight of 178.15 g/mol, XLogP of 0.32, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2,1,3-benzoxadiazole-5-carboximidamide is sourced from PubChem (CID 2821550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).