1-(3-fluorophenyl)-2-nitroethanone

C8H6FNO3 — CID 19802125

IUPAC1-(3-fluorophenyl)-2-nitroethanone
SMILESO=C(C[N+](=O)[O-])c1cccc(F)c1
InChIInChI=1S/C8H6FNO3/c9-7-3-1-2-6(4-7)8(11)5-10(12)13/h1-4H,5H2
InChIKeyUPDFBLCFRIKWTO-UHFFFAOYSA-N
MW183.14 g/mol
LogP1.29
Rot. Bonds3

About 1-(3-fluorophenyl)-2-nitroethanone

1-(3-fluorophenyl)-2-nitroethanone (PubChem CID 19802125) has the molecular formula C8H6FNO3 and a molecular weight of 183.14 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-2-nitroethanone.

Molecular Properties

Compound Name1-(3-fluorophenyl)-2-nitroethanone
PubChem CID19802125
Molecular FormulaC8H6FNO3
Molecular Weight183.14 g/mol
Exact Mass183.03
IUPAC Name1-(3-fluorophenyl)-2-nitroethanone
SMILESO=C(C[N+](=O)[O-])c1cccc(F)c1
InChIInChI=1S/C8H6FNO3/c9-7-3-1-2-6(4-7)8(11)5-10(12)13/h1-4H,5H2
InChIKeyUPDFBLCFRIKWTO-UHFFFAOYSA-N
XLogP1.29
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.14
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(3-fluorophenyl)-2-nitroethanone?
The IUPAC name of 1-(3-fluorophenyl)-2-nitroethanone (CID 19802125) is 1-(3-fluorophenyl)-2-nitroethanone.
What is the SMILES notation for 1-(3-fluorophenyl)-2-nitroethanone?
The canonical SMILES for 1-(3-fluorophenyl)-2-nitroethanone is O=C(C[N+](=O)[O-])c1cccc(F)c1.
What is the InChIKey of 1-(3-fluorophenyl)-2-nitroethanone?
The InChIKey is UPDFBLCFRIKWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6FNO3/c9-7-3-1-2-6(4-7)8(11)5-10(12)13/h1-4H,5H2.
What are the key properties of 1-(3-fluorophenyl)-2-nitroethanone?
1-(3-fluorophenyl)-2-nitroethanone has a molecular weight of 183.14 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-2-nitroethanone is sourced from PubChem (CID 19802125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).