4-amino-N'-(8,8-difluoro-7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide

C11H9F2N5O2 — CID 137297270

IUPAC4-amino-N'-(8,8-difluoro-7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
SMILESNc1nonc1/C(=N/C1c2ccccc2C1(F)F)NO
InChIInChI=1S/C11H9F2N5O2/c12-11(13)6-4-2-1-3-5(6)8(11)15-10(16-19)7-9(14)18-20-17-7/h1-4,8,19H,(H2,14,18)(H,15,16)
InChIKeyRXMMUKASYQFBEL-UHFFFAOYSA-N
MW281.22 g/mol
LogP1.22
Rot. Bonds2

About 4-amino-N'-(8,8-difluoro-7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide

4-amino-N'-(8,8-difluoro-7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 137297270) has the molecular formula C11H9F2N5O2 and a molecular weight of 281.22 g/mol. Its IUPAC name is 4-amino-N'-(8,8-difluoro-7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound Name4-amino-N'-(8,8-difluoro-7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
PubChem CID137297270
Molecular FormulaC11H9F2N5O2
Molecular Weight281.22 g/mol
Exact Mass281.07
IUPAC Name4-amino-N'-(8,8-difluoro-7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
SMILESNc1nonc1/C(=N/C1c2ccccc2C1(F)F)NO
InChIInChI=1S/C11H9F2N5O2/c12-11(13)6-4-2-1-3-5(6)8(11)15-10(16-19)7-9(14)18-20-17-7/h1-4,8,19H,(H2,14,18)(H,15,16)
InChIKeyRXMMUKASYQFBEL-UHFFFAOYSA-N
XLogP1.22
TPSA109.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.22
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-N'-(8,8-difluoro-7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of 4-amino-N'-(8,8-difluoro-7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (CID 137297270) is 4-amino-N'-(8,8-difluoro-7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for 4-amino-N'-(8,8-difluoro-7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for 4-amino-N'-(8,8-difluoro-7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is Nc1nonc1/C(=N/C1c2ccccc2C1(F)F)NO.
What is the InChIKey of 4-amino-N'-(8,8-difluoro-7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is RXMMUKASYQFBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2N5O2/c12-11(13)6-4-2-1-3-5(6)8(11)15-10(16-19)7-9(14)18-20-17-7/h1-4,8,19H,(H2,14,18)(H,15,16).
What are the key properties of 4-amino-N'-(8,8-difluoro-7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
4-amino-N'-(8,8-difluoro-7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 281.22 g/mol, XLogP of 1.22, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N'-(8,8-difluoro-7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 137297270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).