2-(2-azabicyclo[2.2.1]heptan-2-yl)-5-fluoro-N'-hydroxybenzenecarboximidamide

C13H16FN3O — CID 77004542

IUPAC2-(2-azabicyclo[2.2.1]heptan-2-yl)-5-fluoro-N'-hydroxybenzenecarboximidamide
SMILESNC(=NO)c1cc(F)ccc1N1CC2CCC1C2
InChIInChI=1S/C13H16FN3O/c14-9-2-4-12(11(6-9)13(15)16-18)17-7-8-1-3-10(17)5-8/h2,4,6,8,10,18H,1,3,5,7H2,(H2,15,16)
InChIKeyYDUBEBVPIBPRLY-UHFFFAOYSA-N
MW249.29 g/mol
LogP1.91
Rot. Bonds2

About 2-(2-azabicyclo[2.2.1]heptan-2-yl)-5-fluoro-N'-hydroxybenzenecarboximidamide

2-(2-azabicyclo[2.2.1]heptan-2-yl)-5-fluoro-N'-hydroxybenzenecarboximidamide (PubChem CID 77004542) has the molecular formula C13H16FN3O and a molecular weight of 249.29 g/mol. Its IUPAC name is 2-(2-azabicyclo[2.2.1]heptan-2-yl)-5-fluoro-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name2-(2-azabicyclo[2.2.1]heptan-2-yl)-5-fluoro-N'-hydroxybenzenecarboximidamide
PubChem CID77004542
Molecular FormulaC13H16FN3O
Molecular Weight249.29 g/mol
Exact Mass249.13
IUPAC Name2-(2-azabicyclo[2.2.1]heptan-2-yl)-5-fluoro-N'-hydroxybenzenecarboximidamide
SMILESNC(=NO)c1cc(F)ccc1N1CC2CCC1C2
InChIInChI=1S/C13H16FN3O/c14-9-2-4-12(11(6-9)13(15)16-18)17-7-8-1-3-10(17)5-8/h2,4,6,8,10,18H,1,3,5,7H2,(H2,15,16)
InChIKeyYDUBEBVPIBPRLY-UHFFFAOYSA-N
XLogP1.91
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 2-(2-azabicyclo[2.2.1]heptan-2-yl)-5-fluoro-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 2-(2-azabicyclo[2.2.1]heptan-2-yl)-5-fluoro-N'-hydroxybenzenecarboximidamide (CID 77004542) is 2-(2-azabicyclo[2.2.1]heptan-2-yl)-5-fluoro-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 2-(2-azabicyclo[2.2.1]heptan-2-yl)-5-fluoro-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 2-(2-azabicyclo[2.2.1]heptan-2-yl)-5-fluoro-N'-hydroxybenzenecarboximidamide is NC(=NO)c1cc(F)ccc1N1CC2CCC1C2.
What is the InChIKey of 2-(2-azabicyclo[2.2.1]heptan-2-yl)-5-fluoro-N'-hydroxybenzenecarboximidamide?
The InChIKey is YDUBEBVPIBPRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O/c14-9-2-4-12(11(6-9)13(15)16-18)17-7-8-1-3-10(17)5-8/h2,4,6,8,10,18H,1,3,5,7H2,(H2,15,16).
What are the key properties of 2-(2-azabicyclo[2.2.1]heptan-2-yl)-5-fluoro-N'-hydroxybenzenecarboximidamide?
2-(2-azabicyclo[2.2.1]heptan-2-yl)-5-fluoro-N'-hydroxybenzenecarboximidamide has a molecular weight of 249.29 g/mol, XLogP of 1.91, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-azabicyclo[2.2.1]heptan-2-yl)-5-fluoro-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 77004542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).