4-amino-N'-(4-fluoro-7-methyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide

C12H12FN5O2 — CID 137297441

IUPAC4-amino-N'-(4-fluoro-7-methyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
SMILESCC1(/N=C(\NO)c2nonc2N)Cc2ccc(F)cc21
InChIInChI=1S/C12H12FN5O2/c1-12(5-6-2-3-7(13)4-8(6)12)15-11(16-19)9-10(14)18-20-17-9/h2-4,19H,5H2,1H3,(H2,14,18)(H,15,16)
InChIKeyKHELDCARNSFWPD-UHFFFAOYSA-N
MW277.26 g/mol
LogP0.99
Rot. Bonds2

About 4-amino-N'-(4-fluoro-7-methyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide

4-amino-N'-(4-fluoro-7-methyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 137297441) has the molecular formula C12H12FN5O2 and a molecular weight of 277.26 g/mol. Its IUPAC name is 4-amino-N'-(4-fluoro-7-methyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound Name4-amino-N'-(4-fluoro-7-methyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
PubChem CID137297441
Molecular FormulaC12H12FN5O2
Molecular Weight277.26 g/mol
Exact Mass277.10
IUPAC Name4-amino-N'-(4-fluoro-7-methyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
SMILESCC1(/N=C(\NO)c2nonc2N)Cc2ccc(F)cc21
InChIInChI=1S/C12H12FN5O2/c1-12(5-6-2-3-7(13)4-8(6)12)15-11(16-19)9-10(14)18-20-17-9/h2-4,19H,5H2,1H3,(H2,14,18)(H,15,16)
InChIKeyKHELDCARNSFWPD-UHFFFAOYSA-N
XLogP0.99
TPSA109.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.26
LogP ≤ 50.99
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'}

Analyze 4-amino-N'-(4-fluoro-7-methyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N'-(4-fluoro-7-methyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of 4-amino-N'-(4-fluoro-7-methyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (CID 137297441) is 4-amino-N'-(4-fluoro-7-methyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for 4-amino-N'-(4-fluoro-7-methyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for 4-amino-N'-(4-fluoro-7-methyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is CC1(/N=C(\NO)c2nonc2N)Cc2ccc(F)cc21.
What is the InChIKey of 4-amino-N'-(4-fluoro-7-methyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is KHELDCARNSFWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN5O2/c1-12(5-6-2-3-7(13)4-8(6)12)15-11(16-19)9-10(14)18-20-17-9/h2-4,19H,5H2,1H3,(H2,14,18)(H,15,16).
What are the key properties of 4-amino-N'-(4-fluoro-7-methyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
4-amino-N'-(4-fluoro-7-methyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 277.26 g/mol, XLogP of 0.99, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N'-(4-fluoro-7-methyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 137297441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).