(2R)-2-amino-2-[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethanol

C10H8F2N4O4 — CID 114985996

IUPAC(2R)-2-amino-2-[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethanol
SMILESN[C@H](CO)c1nc(-c2c(F)ccc([N+](=O)[O-])c2F)no1
InChIInChI=1S/C10H8F2N4O4/c11-4-1-2-6(16(18)19)8(12)7(4)9-14-10(20-15-9)5(13)3-17/h1-2,5,17H,3,13H2/t5-/m1/s1
InChIKeyWJSVHMUHPACSDT-RXMQYKEDSA-N
MW286.19 g/mol
LogP0.92
Rot. Bonds4

About (2R)-2-amino-2-[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethanol

(2R)-2-amino-2-[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethanol (PubChem CID 114985996) has the molecular formula C10H8F2N4O4 and a molecular weight of 286.19 g/mol. Its IUPAC name is (2R)-2-amino-2-[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethanol.

Molecular Properties

Compound Name(2R)-2-amino-2-[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethanol
PubChem CID114985996
Molecular FormulaC10H8F2N4O4
Molecular Weight286.19 g/mol
Exact Mass286.05
IUPAC Name(2R)-2-amino-2-[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethanol
SMILESN[C@H](CO)c1nc(-c2c(F)ccc([N+](=O)[O-])c2F)no1
InChIInChI=1S/C10H8F2N4O4/c11-4-1-2-6(16(18)19)8(12)7(4)9-14-10(20-15-9)5(13)3-17/h1-2,5,17H,3,13H2/t5-/m1/s1
InChIKeyWJSVHMUHPACSDT-RXMQYKEDSA-N
XLogP0.92
TPSA128.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.19
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-2-[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethanol?
The IUPAC name of (2R)-2-amino-2-[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethanol (CID 114985996) is (2R)-2-amino-2-[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethanol.
What is the SMILES notation for (2R)-2-amino-2-[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethanol?
The canonical SMILES for (2R)-2-amino-2-[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethanol is N[C@H](CO)c1nc(-c2c(F)ccc([N+](=O)[O-])c2F)no1.
What is the InChIKey of (2R)-2-amino-2-[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethanol?
The InChIKey is WJSVHMUHPACSDT-RXMQYKEDSA-N. The full InChI is InChI=1S/C10H8F2N4O4/c11-4-1-2-6(16(18)19)8(12)7(4)9-14-10(20-15-9)5(13)3-17/h1-2,5,17H,3,13H2/t5-/m1/s1.
What are the key properties of (2R)-2-amino-2-[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethanol?
(2R)-2-amino-2-[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethanol has a molecular weight of 286.19 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-2-[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethanol is sourced from PubChem (CID 114985996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).