2-[3-bromo-4-[1-(2,2-difluoroethyl)-5-iodo-6-oxo-4,5-dihydro-3H-pyridin-3-id-2-yl]phenoxy]acetonitrile;yttrium

C15H11BrF2IN2O2Y- — CID 153450602

About 2-[3-bromo-4-[1-(2,2-difluoroethyl)-5-iodo-6-oxo-4,5-dihydro-3H-pyridin-3-id-2-yl]phenoxy]acetonitrile;yttrium

2-[3-bromo-4-[1-(2,2-difluoroethyl)-5-iodo-6-oxo-4,5-dihydro-3H-pyridin-3-id-2-yl]phenoxy]acetonitrile;yttrium (PubChem CID 153450602) has the molecular formula C15H11BrF2IN2O2Y- and a molecular weight of 584.98 g/mol. Its IUPAC name is 2-[3-bromo-4-[1-(2,2-difluoroethyl)-5-iodo-6-oxo-4,5-dihydro-3H-pyridin-3-id-2-yl]phenoxy]acetonitrile;yttrium.

Molecular Properties

• Compound Name: 2-[3-bromo-4-[1-(2,2-difluoroethyl)-5-iodo-6-oxo-4,5-dihydro-3H-pyridin-3-id-2-yl]phenoxy]acetonitrile;yttrium
• PubChem CID: 153450602
• Molecular Formula: C15H11BrF2IN2O2Y-
• Molecular Weight: 584.98 g/mol
• Exact Mass: 583.81
• IUPAC Name: 2-[3-bromo-4-[1-(2,2-difluoroethyl)-5-iodo-6-oxo-4,5-dihydro-3H-pyridin-3-id-2-yl]phenoxy]acetonitrile;yttrium
• SMILES: N#CCOc1ccc(C2=[C-]CC(I)C(=O)N2CC(F)F)c(Br)c1.[Y]
• InChI: InChI=1S/C15H11BrF2IN2O2.Y/c16-11-7-9(23-6-5-20)1-2-10(11)13-4-3-12(19)15(22)21(13)8-14(17)18;/h1-2,7,12,14H,3,6,8H2;/q-1
• InChIKey: WZRHMERENBEDHF-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 53.33 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.98
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-4-[1-(2,2-difluoroethyl)-5-iodo-6-oxo-4,5-dihydro-3H-pyridin-3-id-2-yl]phenoxy]acetonitrile;yttrium?

The IUPAC name of 2-[3-bromo-4-[1-(2,2-difluoroethyl)-5-iodo-6-oxo-4,5-dihydro-3H-pyridin-3-id-2-yl]phenoxy]acetonitrile;yttrium (CID 153450602) is 2-[3-bromo-4-[1-(2,2-difluoroethyl)-5-iodo-6-oxo-4,5-dihydro-3H-pyridin-3-id-2-yl]phenoxy]acetonitrile;yttrium.

What is the SMILES notation for 2-[3-bromo-4-[1-(2,2-difluoroethyl)-5-iodo-6-oxo-4,5-dihydro-3H-pyridin-3-id-2-yl]phenoxy]acetonitrile;yttrium?

The canonical SMILES for 2-[3-bromo-4-[1-(2,2-difluoroethyl)-5-iodo-6-oxo-4,5-dihydro-3H-pyridin-3-id-2-yl]phenoxy]acetonitrile;yttrium is N#CCOc1ccc(C2=[C-]CC(I)C(=O)N2CC(F)F)c(Br)c1.[Y].

What is the InChIKey of 2-[3-bromo-4-[1-(2,2-difluoroethyl)-5-iodo-6-oxo-4,5-dihydro-3H-pyridin-3-id-2-yl]phenoxy]acetonitrile;yttrium?

The InChIKey is WZRHMERENBEDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrF2IN2O2.Y/c16-11-7-9(23-6-5-20)1-2-10(11)13-4-3-12(19)15(22)21(13)8-14(17)18;/h1-2,7,12,14H,3,6,8H2;/q-1;.

What are the key properties of 2-[3-bromo-4-[1-(2,2-difluoroethyl)-5-iodo-6-oxo-4,5-dihydro-3H-pyridin-3-id-2-yl]phenoxy]acetonitrile;yttrium?

2-[3-bromo-4-[1-(2,2-difluoroethyl)-5-iodo-6-oxo-4,5-dihydro-3H-pyridin-3-id-2-yl]phenoxy]acetonitrile;yttrium has a molecular weight of 584.98 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-bromo-4-[1-(2,2-difluoroethyl)-5-iodo-6-oxo-4,5-dihydro-3H-pyridin-3-id-2-yl]phenoxy]acetonitrile;yttrium is sourced from PubChem (CID 153450602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).