1-[5-(3,5-dinitrophenyl)-2-(2-fluorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone

C16H11FN4O6 — CID 53052610

IUPAC1-[5-(3,5-dinitrophenyl)-2-(2-fluorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCC(=O)N1N=C(c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)OC1c1ccccc1F
InChIInChI=1S/C16H11FN4O6/c1-9(22)19-16(13-4-2-3-5-14(13)17)27-15(18-19)10-6-11(20(23)24)8-12(7-10)21(25)26/h2-8,16H,1H3
InChIKeyGCIYVKVHXZJLBL-UHFFFAOYSA-N
MW374.28 g/mol
LogP2.88
Rot. Bonds4

About 1-[5-(3,5-dinitrophenyl)-2-(2-fluorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone

1-[5-(3,5-dinitrophenyl)-2-(2-fluorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone (PubChem CID 53052610) has the molecular formula C16H11FN4O6 and a molecular weight of 374.28 g/mol. Its IUPAC name is 1-[5-(3,5-dinitrophenyl)-2-(2-fluorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-(3,5-dinitrophenyl)-2-(2-fluorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
PubChem CID53052610
Molecular FormulaC16H11FN4O6
Molecular Weight374.28 g/mol
Exact Mass374.07
IUPAC Name1-[5-(3,5-dinitrophenyl)-2-(2-fluorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCC(=O)N1N=C(c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)OC1c1ccccc1F
InChIInChI=1S/C16H11FN4O6/c1-9(22)19-16(13-4-2-3-5-14(13)17)27-15(18-19)10-6-11(20(23)24)8-12(7-10)21(25)26/h2-8,16H,1H3
InChIKeyGCIYVKVHXZJLBL-UHFFFAOYSA-N
XLogP2.88
TPSA128.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.28
LogP ≤ 52.88
H-Bond Donors ≤ 50
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 1-[5-(3,5-dinitrophenyl)-2-(2-fluorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The IUPAC name of 1-[5-(3,5-dinitrophenyl)-2-(2-fluorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone (CID 53052610) is 1-[5-(3,5-dinitrophenyl)-2-(2-fluorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone.
What is the SMILES notation for 1-[5-(3,5-dinitrophenyl)-2-(2-fluorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The canonical SMILES for 1-[5-(3,5-dinitrophenyl)-2-(2-fluorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone is CC(=O)N1N=C(c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)OC1c1ccccc1F.
What is the InChIKey of 1-[5-(3,5-dinitrophenyl)-2-(2-fluorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The InChIKey is GCIYVKVHXZJLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN4O6/c1-9(22)19-16(13-4-2-3-5-14(13)17)27-15(18-19)10-6-11(20(23)24)8-12(7-10)21(25)26/h2-8,16H,1H3.
What are the key properties of 1-[5-(3,5-dinitrophenyl)-2-(2-fluorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
1-[5-(3,5-dinitrophenyl)-2-(2-fluorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone has a molecular weight of 374.28 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3,5-dinitrophenyl)-2-(2-fluorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone is sourced from PubChem (CID 53052610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).