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

C14H8F2IN2O2Y- — CID 158307649

IUPAC2-[3,5-difluoro-4-(5-iodo-1-methyl-6-oxo-3H-pyridin-3-id-2-yl)phenoxy]acetonitrile;yttrium
SMILESCn1c(-c2c(F)cc(OCC#N)cc2F)[c-]cc(I)c1=O.[Y]
InChIInChI=1S/C14H8F2IN2O2.Y/c1-19-12(3-2-11(17)14(19)20)13-9(15)6-8(7-10(13)16)21-5-4-18;/h2,6-7H,5H2,1H3;/q-1;
InChIKeyRYJNVHUPWKODCV-UHFFFAOYSA-N
MW490.04 g/mol
LogP2.64
Rot. Bonds3

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

2-[3,5-difluoro-4-(5-iodo-1-methyl-6-oxo-3H-pyridin-3-id-2-yl)phenoxy]acetonitrile;yttrium (PubChem CID 158307649) has the molecular formula C14H8F2IN2O2Y- and a molecular weight of 490.04 g/mol. Its IUPAC name is 2-[3,5-difluoro-4-(5-iodo-1-methyl-6-oxo-3H-pyridin-3-id-2-yl)phenoxy]acetonitrile;yttrium.

Molecular Properties

Compound Name2-[3,5-difluoro-4-(5-iodo-1-methyl-6-oxo-3H-pyridin-3-id-2-yl)phenoxy]acetonitrile;yttrium
PubChem CID158307649
Molecular FormulaC14H8F2IN2O2Y-
Molecular Weight490.04 g/mol
Exact Mass489.87
IUPAC Name2-[3,5-difluoro-4-(5-iodo-1-methyl-6-oxo-3H-pyridin-3-id-2-yl)phenoxy]acetonitrile;yttrium
SMILESCn1c(-c2c(F)cc(OCC#N)cc2F)[c-]cc(I)c1=O.[Y]
InChIInChI=1S/C14H8F2IN2O2.Y/c1-19-12(3-2-11(17)14(19)20)13-9(15)6-8(7-10(13)16)21-5-4-18;/h2,6-7H,5H2,1H3;/q-1;
InChIKeyRYJNVHUPWKODCV-UHFFFAOYSA-N
XLogP2.64
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.04
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(1-ethyl-5-iodo-6-oxo-3H-pyridin-3-id-2-yl)-3,5-difluorophenoxy]acetonitrile;yttrium
CID 159149419
2-(2-fluoro-6-prop-2-ynoxyphenyl)-5-iodo-1-methyl-3H-pyridin-3-id-6-one;yttrium
CID 149006664
2-[2-fluoro-4-(methoxymethoxy)phenyl]-5-iodo-1-methyl-3H-pyridin-3-id-6-one;yttrium
CID 158034417
2-[4-(1-ethyl-5-iodo-6-oxo-2-pyridinyl)-3,5-difluorophenoxy]acetonitrile
CID 159149420
2-[4-(1-ethyl-6-oxo-4,5-dihydro-3H-pyridin-3-id-2-yl)-3,5-difluorophenoxy]acetonitrile;yttrium
CID 153451370
2-[3-chloro-4-(5-chloro-1-methyl-6-oxo-3H-pyridin-3-id-2-yl)phenoxy]acetonitrile;yttrium
CID 161194488
2-(4-chloro-2-fluorophenyl)-5-iodo-1-methyl-3H-pyridin-3-id-6-one;yttrium
CID 160603933
2-(2-bromo-4-but-2-ynoxyphenyl)-5-iodo-1-methyl-3H-pyridin-3-id-6-one;yttrium
CID 159513357
2-[4-(5-chloro-1-methyl-6-oxo-3H-pyridin-3-id-2-yl)-3-methylphenoxy]acetonitrile;yttrium
CID 159088322
2-(4-but-2-ynoxy-2,6-difluorophenyl)-1-(2,2-difluoroethyl)-5-methyl-3H-pyridin-3-id-6-one;yttrium
CID 146788159
1-(2,2-difluoroethyl)-5-iodo-2-(2,4,6-trifluorophenyl)-3H-pyridin-3-id-6-one;yttrium
CID 159429432
2-[4-(3-chloro-1-methyl-2-oxo-3,4-dihydropyridin-6-yl)-3,5-difluorophenoxy]acetonitrile
CID 153451297

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-difluoro-4-(5-iodo-1-methyl-6-oxo-3H-pyridin-3-id-2-yl)phenoxy]acetonitrile;yttrium?
The IUPAC name of 2-[3,5-difluoro-4-(5-iodo-1-methyl-6-oxo-3H-pyridin-3-id-2-yl)phenoxy]acetonitrile;yttrium (CID 158307649) is 2-[3,5-difluoro-4-(5-iodo-1-methyl-6-oxo-3H-pyridin-3-id-2-yl)phenoxy]acetonitrile;yttrium.
What is the SMILES notation for 2-[3,5-difluoro-4-(5-iodo-1-methyl-6-oxo-3H-pyridin-3-id-2-yl)phenoxy]acetonitrile;yttrium?
The canonical SMILES for 2-[3,5-difluoro-4-(5-iodo-1-methyl-6-oxo-3H-pyridin-3-id-2-yl)phenoxy]acetonitrile;yttrium is Cn1c(-c2c(F)cc(OCC#N)cc2F)[c-]cc(I)c1=O.[Y].
What is the InChIKey of 2-[3,5-difluoro-4-(5-iodo-1-methyl-6-oxo-3H-pyridin-3-id-2-yl)phenoxy]acetonitrile;yttrium?
The InChIKey is RYJNVHUPWKODCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F2IN2O2.Y/c1-19-12(3-2-11(17)14(19)20)13-9(15)6-8(7-10(13)16)21-5-4-18;/h2,6-7H,5H2,1H3;/q-1;.
What are the key properties of 2-[3,5-difluoro-4-(5-iodo-1-methyl-6-oxo-3H-pyridin-3-id-2-yl)phenoxy]acetonitrile;yttrium?
2-[3,5-difluoro-4-(5-iodo-1-methyl-6-oxo-3H-pyridin-3-id-2-yl)phenoxy]acetonitrile;yttrium has a molecular weight of 490.04 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-difluoro-4-(5-iodo-1-methyl-6-oxo-3H-pyridin-3-id-2-yl)phenoxy]acetonitrile;yttrium is sourced from PubChem (CID 158307649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).