2-(4-fluorophenyl)-2-(3-nitro-2-pyridinyl)-1-pyridin-4-ylethanone

C18H12FN3O3 — CID 11727453

IUPAC2-(4-fluorophenyl)-2-(3-nitro-2-pyridinyl)-1-pyridin-4-ylethanone
SMILESO=C(c1ccncc1)C(c1ccc(F)cc1)c1ncccc1[N+](=O)[O-]
InChIInChI=1S/C18H12FN3O3/c19-14-5-3-12(4-6-14)16(18(23)13-7-10-20-11-8-13)17-15(22(24)25)2-1-9-21-17/h1-11,16H
InChIKeyXQNYCKSBWOXVBP-UHFFFAOYSA-N
MW337.31 g/mol
LogP3.54
Rot. Bonds5

About 2-(4-fluorophenyl)-2-(3-nitro-2-pyridinyl)-1-pyridin-4-ylethanone

2-(4-fluorophenyl)-2-(3-nitro-2-pyridinyl)-1-pyridin-4-ylethanone (PubChem CID 11727453) has the molecular formula C18H12FN3O3 and a molecular weight of 337.31 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-2-(3-nitro-2-pyridinyl)-1-pyridin-4-ylethanone.

Molecular Properties

Compound Name2-(4-fluorophenyl)-2-(3-nitro-2-pyridinyl)-1-pyridin-4-ylethanone
PubChem CID11727453
Molecular FormulaC18H12FN3O3
Molecular Weight337.31 g/mol
Exact Mass337.09
IUPAC Name2-(4-fluorophenyl)-2-(3-nitro-2-pyridinyl)-1-pyridin-4-ylethanone
SMILESO=C(c1ccncc1)C(c1ccc(F)cc1)c1ncccc1[N+](=O)[O-]
InChIInChI=1S/C18H12FN3O3/c19-14-5-3-12(4-6-14)16(18(23)13-7-10-20-11-8-13)17-15(22(24)25)2-1-9-21-17/h1-11,16H
InChIKeyXQNYCKSBWOXVBP-UHFFFAOYSA-N
XLogP3.54
TPSA85.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.31
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-(4-fluorophenyl)-2-(3-nitro-2-pyridinyl)-1-pyridin-4-ylethanone?
The IUPAC name of 2-(4-fluorophenyl)-2-(3-nitro-2-pyridinyl)-1-pyridin-4-ylethanone (CID 11727453) is 2-(4-fluorophenyl)-2-(3-nitro-2-pyridinyl)-1-pyridin-4-ylethanone.
What is the SMILES notation for 2-(4-fluorophenyl)-2-(3-nitro-2-pyridinyl)-1-pyridin-4-ylethanone?
The canonical SMILES for 2-(4-fluorophenyl)-2-(3-nitro-2-pyridinyl)-1-pyridin-4-ylethanone is O=C(c1ccncc1)C(c1ccc(F)cc1)c1ncccc1[N+](=O)[O-].
What is the InChIKey of 2-(4-fluorophenyl)-2-(3-nitro-2-pyridinyl)-1-pyridin-4-ylethanone?
The InChIKey is XQNYCKSBWOXVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FN3O3/c19-14-5-3-12(4-6-14)16(18(23)13-7-10-20-11-8-13)17-15(22(24)25)2-1-9-21-17/h1-11,16H.
What are the key properties of 2-(4-fluorophenyl)-2-(3-nitro-2-pyridinyl)-1-pyridin-4-ylethanone?
2-(4-fluorophenyl)-2-(3-nitro-2-pyridinyl)-1-pyridin-4-ylethanone has a molecular weight of 337.31 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-2-(3-nitro-2-pyridinyl)-1-pyridin-4-ylethanone is sourced from PubChem (CID 11727453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).