2,1,3-benzoxadiazole-5-carboximidamide

C7H6N4O — CID 140791723

IUPAC2,1,3-benzoxadiazole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2nonc2c1
InChIInChI=1S/C7H6N4O/c8-7(9)4-1-2-5-6(3-4)11-12-10-5/h1-3H,(H3,8,9)
InChIKeyHLMQGVGFCPUJQL-UHFFFAOYSA-N
MW162.15 g/mol
LogP0.51
Rot. Bonds1

About 2,1,3-benzoxadiazole-5-carboximidamide

2,1,3-benzoxadiazole-5-carboximidamide (PubChem CID 140791723) has the molecular formula C7H6N4O and a molecular weight of 162.15 g/mol. Its IUPAC name is 2,1,3-benzoxadiazole-5-carboximidamide.

Molecular Properties

Compound Name2,1,3-benzoxadiazole-5-carboximidamide
PubChem CID140791723
Molecular FormulaC7H6N4O
Molecular Weight162.15 g/mol
Exact Mass162.05
IUPAC Name2,1,3-benzoxadiazole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2nonc2c1
InChIInChI=1S/C7H6N4O/c8-7(9)4-1-2-5-6(3-4)11-12-10-5/h1-3H,(H3,8,9)
InChIKeyHLMQGVGFCPUJQL-UHFFFAOYSA-N
XLogP0.51
TPSA88.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.15
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-hydroxy-2,1,3-benzoxadiazole-5-carboximidamide
CID 2821550
3-methyl-2H-indazole-5-carboximidamide
CID 83446802
7,8-dimethylbicyclo[4.2.0]octa-1(6),2,4-triene-3-carboximidamide
CID 20814090
2-cyclopropyl-1,3-benzoxazole-6-carboximidamide
CID 83880905
3-sulfanylbenzenecarboximidamide
CID 69159686
1-[(5-carbamimidoylbenzimidazol-1-yl)methyl]benzimidazole-5-carboximidamide;zinc
CID 87650974
2-[(E)-2-(6-carbamimidoyl-1H-benzimidazol-2-yl)ethenyl]-3H-benzimidazole-5-carboximidamide;tetrahydrochloride
CID 6918212
2-[5-(4-carbamimidoylphenyl)-1,2-oxazol-3-yl]pyridine-4-carboximidamide
CID 73057705
3-amino-4-[(Z)-2-(4-carbamimidoylphenyl)ethenyl]benzenecarboximidamide
CID 24846143
4-[(Z)-2-(4-carbamimidoylphenyl)ethenyl]-3-hydroxybenzenecarboximidamide
CID 135923501
benzenecarboximidamide;sulfane
CID 172701796
2-[4-(4-carbamimidoylphenyl)phenyl]-3H-benzimidazole-5-carboximidamide
CID 5327049

Frequently Asked Questions

What is the IUPAC name of 2,1,3-benzoxadiazole-5-carboximidamide?
The IUPAC name of 2,1,3-benzoxadiazole-5-carboximidamide (CID 140791723) is 2,1,3-benzoxadiazole-5-carboximidamide.
What is the SMILES notation for 2,1,3-benzoxadiazole-5-carboximidamide?
The canonical SMILES for 2,1,3-benzoxadiazole-5-carboximidamide is [H]/N=C(\N)c1ccc2nonc2c1.
What is the InChIKey of 2,1,3-benzoxadiazole-5-carboximidamide?
The InChIKey is HLMQGVGFCPUJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4O/c8-7(9)4-1-2-5-6(3-4)11-12-10-5/h1-3H,(H3,8,9).
What are the key properties of 2,1,3-benzoxadiazole-5-carboximidamide?
2,1,3-benzoxadiazole-5-carboximidamide has a molecular weight of 162.15 g/mol, XLogP of 0.51, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,1,3-benzoxadiazole-5-carboximidamide is sourced from PubChem (CID 140791723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).