1-(4-bromophenyl)-2-(2-fluoro-4-pyridinyl)-2-nitrosoethanone

C13H8BrFN2O2 — CID 91562524

IUPAC1-(4-bromophenyl)-2-(2-fluoro-4-pyridinyl)-2-nitrosoethanone
SMILESO=NC(C(=O)c1ccc(Br)cc1)c1ccnc(F)c1
InChIInChI=1S/C13H8BrFN2O2/c14-10-3-1-8(2-4-10)13(18)12(17-19)9-5-6-16-11(15)7-9/h1-7,12H
InChIKeyVSALXVDGEVIONE-UHFFFAOYSA-N
MW323.12 g/mol
LogP3.67
Rot. Bonds4

About 1-(4-bromophenyl)-2-(2-fluoro-4-pyridinyl)-2-nitrosoethanone

1-(4-bromophenyl)-2-(2-fluoro-4-pyridinyl)-2-nitrosoethanone (PubChem CID 91562524) has the molecular formula C13H8BrFN2O2 and a molecular weight of 323.12 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-(2-fluoro-4-pyridinyl)-2-nitrosoethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-(2-fluoro-4-pyridinyl)-2-nitrosoethanone
PubChem CID91562524
Molecular FormulaC13H8BrFN2O2
Molecular Weight323.12 g/mol
Exact Mass321.98
IUPAC Name1-(4-bromophenyl)-2-(2-fluoro-4-pyridinyl)-2-nitrosoethanone
SMILESO=NC(C(=O)c1ccc(Br)cc1)c1ccnc(F)c1
InChIInChI=1S/C13H8BrFN2O2/c14-10-3-1-8(2-4-10)13(18)12(17-19)9-5-6-16-11(15)7-9/h1-7,12H
InChIKeyVSALXVDGEVIONE-UHFFFAOYSA-N
XLogP3.67
TPSA59.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.12
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-(2-fluoro-4-pyridinyl)-2-nitrosoethanone?
The IUPAC name of 1-(4-bromophenyl)-2-(2-fluoro-4-pyridinyl)-2-nitrosoethanone (CID 91562524) is 1-(4-bromophenyl)-2-(2-fluoro-4-pyridinyl)-2-nitrosoethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-(2-fluoro-4-pyridinyl)-2-nitrosoethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-(2-fluoro-4-pyridinyl)-2-nitrosoethanone is O=NC(C(=O)c1ccc(Br)cc1)c1ccnc(F)c1.
What is the InChIKey of 1-(4-bromophenyl)-2-(2-fluoro-4-pyridinyl)-2-nitrosoethanone?
The InChIKey is VSALXVDGEVIONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrFN2O2/c14-10-3-1-8(2-4-10)13(18)12(17-19)9-5-6-16-11(15)7-9/h1-7,12H.
What are the key properties of 1-(4-bromophenyl)-2-(2-fluoro-4-pyridinyl)-2-nitrosoethanone?
1-(4-bromophenyl)-2-(2-fluoro-4-pyridinyl)-2-nitrosoethanone has a molecular weight of 323.12 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-(2-fluoro-4-pyridinyl)-2-nitrosoethanone is sourced from PubChem (CID 91562524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).