N-cyclopropyl-3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-amine

C11H8F2N4O3 — CID 79755256

IUPACN-cyclopropyl-3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-amine
SMILESO=[N+]([O-])c1ccc(F)c(-c2noc(NC3CC3)n2)c1F
InChIInChI=1S/C11H8F2N4O3/c12-6-3-4-7(17(18)19)9(13)8(6)10-15-11(20-16-10)14-5-1-2-5/h3-5H,1-2H2,(H,14,15,16)
InChIKeyVQVCYVAKZINXGS-UHFFFAOYSA-N
MW282.21 g/mol
LogP2.50
Rot. Bonds4

About N-cyclopropyl-3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-amine

N-cyclopropyl-3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-amine (PubChem CID 79755256) has the molecular formula C11H8F2N4O3 and a molecular weight of 282.21 g/mol. Its IUPAC name is N-cyclopropyl-3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-amine.

Molecular Properties

Compound NameN-cyclopropyl-3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-amine
PubChem CID79755256
Molecular FormulaC11H8F2N4O3
Molecular Weight282.21 g/mol
Exact Mass282.06
IUPAC NameN-cyclopropyl-3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-amine
SMILESO=[N+]([O-])c1ccc(F)c(-c2noc(NC3CC3)n2)c1F
InChIInChI=1S/C11H8F2N4O3/c12-6-3-4-7(17(18)19)9(13)8(6)10-15-11(20-16-10)14-5-1-2-5/h3-5H,1-2H2,(H,14,15,16)
InChIKeyVQVCYVAKZINXGS-UHFFFAOYSA-N
XLogP2.50
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.21
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 79756258
1-[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine
CID 79753728
N-[[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine
CID 79756592
2-[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 115428156
(2R)-2-amino-2-[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 114985996
4-(2,6-difluoro-3-nitrophenyl)-1,3,5-triazin-2-amine
CID 79767338
5-chloro-3-(2,6-difluoro-3-nitrophenyl)-1H-1,2,4-triazole
CID 79767644
2-[5-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine
CID 79772716
5-(2,6-difluoro-3-nitrophenyl)-4-methyl-1,2-oxazol-3-amine
CID 79768783
2-(2,6-difluoro-3-nitrophenyl)-5-iodo-6-methylpyrimidin-4-amine
CID 79757384
2-(2,6-difluoro-3-nitrophenyl)-1,3-dioxolane
CID 118095403
2-(2,6-difluoro-3-nitrophenyl)-5-iodo-1,3,4-oxadiazole
CID 114771649

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-amine?
The IUPAC name of N-cyclopropyl-3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-amine (CID 79755256) is N-cyclopropyl-3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-amine.
What is the SMILES notation for N-cyclopropyl-3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-amine?
The canonical SMILES for N-cyclopropyl-3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-amine is O=[N+]([O-])c1ccc(F)c(-c2noc(NC3CC3)n2)c1F.
What is the InChIKey of N-cyclopropyl-3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-amine?
The InChIKey is VQVCYVAKZINXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F2N4O3/c12-6-3-4-7(17(18)19)9(13)8(6)10-15-11(20-16-10)14-5-1-2-5/h3-5H,1-2H2,(H,14,15,16).
What are the key properties of N-cyclopropyl-3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-amine?
N-cyclopropyl-3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-amine has a molecular weight of 282.21 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-amine is sourced from PubChem (CID 79755256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).