4-amino-N'-(3-chloro-2-fluorophenyl)-1,2,5-oxadiazole-3-carboximidamide

C9H7ClFN5O — CID 70642450

IUPAC4-amino-N'-(3-chloro-2-fluorophenyl)-1,2,5-oxadiazole-3-carboximidamide
SMILESN/C(=N\c1cccc(Cl)c1F)c1nonc1N
InChIInChI=1S/C9H7ClFN5O/c10-4-2-1-3-5(6(4)11)14-8(12)7-9(13)16-17-15-7/h1-3H,(H2,12,14)(H2,13,16)
InChIKeyCEKYXRMTQZTMMZ-UHFFFAOYSA-N
MW255.64 g/mol
LogP1.48
Rot. Bonds2

About 4-amino-N'-(3-chloro-2-fluorophenyl)-1,2,5-oxadiazole-3-carboximidamide

4-amino-N'-(3-chloro-2-fluorophenyl)-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 70642450) has the molecular formula C9H7ClFN5O and a molecular weight of 255.64 g/mol. Its IUPAC name is 4-amino-N'-(3-chloro-2-fluorophenyl)-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound Name4-amino-N'-(3-chloro-2-fluorophenyl)-1,2,5-oxadiazole-3-carboximidamide
PubChem CID70642450
Molecular FormulaC9H7ClFN5O
Molecular Weight255.64 g/mol
Exact Mass255.03
IUPAC Name4-amino-N'-(3-chloro-2-fluorophenyl)-1,2,5-oxadiazole-3-carboximidamide
SMILESN/C(=N\c1cccc(Cl)c1F)c1nonc1N
InChIInChI=1S/C9H7ClFN5O/c10-4-2-1-3-5(6(4)11)14-8(12)7-9(13)16-17-15-7/h1-3H,(H2,12,14)(H2,13,16)
InChIKeyCEKYXRMTQZTMMZ-UHFFFAOYSA-N
XLogP1.48
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.64
LogP ≤ 51.48
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N'-(3-chloro-2-fluorophenyl)-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of 4-amino-N'-(3-chloro-2-fluorophenyl)-1,2,5-oxadiazole-3-carboximidamide (CID 70642450) is 4-amino-N'-(3-chloro-2-fluorophenyl)-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for 4-amino-N'-(3-chloro-2-fluorophenyl)-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for 4-amino-N'-(3-chloro-2-fluorophenyl)-1,2,5-oxadiazole-3-carboximidamide is N/C(=N\c1cccc(Cl)c1F)c1nonc1N.
What is the InChIKey of 4-amino-N'-(3-chloro-2-fluorophenyl)-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is CEKYXRMTQZTMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClFN5O/c10-4-2-1-3-5(6(4)11)14-8(12)7-9(13)16-17-15-7/h1-3H,(H2,12,14)(H2,13,16).
What are the key properties of 4-amino-N'-(3-chloro-2-fluorophenyl)-1,2,5-oxadiazole-3-carboximidamide?
4-amino-N'-(3-chloro-2-fluorophenyl)-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 255.64 g/mol, XLogP of 1.48, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N'-(3-chloro-2-fluorophenyl)-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 70642450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).