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

C15H10F2IN2O2Y- — CID 159149419

IUPAC2-[4-(1-ethyl-5-iodo-6-oxo-3H-pyridin-3-id-2-yl)-3,5-difluorophenoxy]acetonitrile;yttrium
SMILESCCn1c(-c2c(F)cc(OCC#N)cc2F)[c-]cc(I)c1=O.[Y]
InChIInChI=1S/C15H10F2IN2O2.Y/c1-2-20-13(4-3-12(18)15(20)21)14-10(16)7-9(8-11(14)17)22-6-5-19;/h3,7-8H,2,6H2,1H3;/q-1;
InChIKeyXXTMKRZWQZSTJU-UHFFFAOYSA-N
MW504.06 g/mol
LogP3.12
Rot. Bonds4

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

2-[4-(1-ethyl-5-iodo-6-oxo-3H-pyridin-3-id-2-yl)-3,5-difluorophenoxy]acetonitrile;yttrium (PubChem CID 159149419) has the molecular formula C15H10F2IN2O2Y- and a molecular weight of 504.06 g/mol. Its IUPAC name is 2-[4-(1-ethyl-5-iodo-6-oxo-3H-pyridin-3-id-2-yl)-3,5-difluorophenoxy]acetonitrile;yttrium.

Molecular Properties

Compound Name2-[4-(1-ethyl-5-iodo-6-oxo-3H-pyridin-3-id-2-yl)-3,5-difluorophenoxy]acetonitrile;yttrium
PubChem CID159149419
Molecular FormulaC15H10F2IN2O2Y-
Molecular Weight504.06 g/mol
Exact Mass503.88
IUPAC Name2-[4-(1-ethyl-5-iodo-6-oxo-3H-pyridin-3-id-2-yl)-3,5-difluorophenoxy]acetonitrile;yttrium
SMILESCCn1c(-c2c(F)cc(OCC#N)cc2F)[c-]cc(I)c1=O.[Y]
InChIInChI=1S/C15H10F2IN2O2.Y/c1-2-20-13(4-3-12(18)15(20)21)14-10(16)7-9(8-11(14)17)22-6-5-19;/h3,7-8H,2,6H2,1H3;/q-1;
InChIKeyXXTMKRZWQZSTJU-UHFFFAOYSA-N
XLogP3.12
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.06
LogP ≤ 53.12
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-ethyl-5-iodo-6-oxo-3H-pyridin-3-id-2-yl)-3,5-difluorophenoxy]acetonitrile;yttrium?
The IUPAC name of 2-[4-(1-ethyl-5-iodo-6-oxo-3H-pyridin-3-id-2-yl)-3,5-difluorophenoxy]acetonitrile;yttrium (CID 159149419) is 2-[4-(1-ethyl-5-iodo-6-oxo-3H-pyridin-3-id-2-yl)-3,5-difluorophenoxy]acetonitrile;yttrium.
What is the SMILES notation for 2-[4-(1-ethyl-5-iodo-6-oxo-3H-pyridin-3-id-2-yl)-3,5-difluorophenoxy]acetonitrile;yttrium?
The canonical SMILES for 2-[4-(1-ethyl-5-iodo-6-oxo-3H-pyridin-3-id-2-yl)-3,5-difluorophenoxy]acetonitrile;yttrium is CCn1c(-c2c(F)cc(OCC#N)cc2F)[c-]cc(I)c1=O.[Y].
What is the InChIKey of 2-[4-(1-ethyl-5-iodo-6-oxo-3H-pyridin-3-id-2-yl)-3,5-difluorophenoxy]acetonitrile;yttrium?
The InChIKey is XXTMKRZWQZSTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F2IN2O2.Y/c1-2-20-13(4-3-12(18)15(20)21)14-10(16)7-9(8-11(14)17)22-6-5-19;/h3,7-8H,2,6H2,1H3;/q-1;.
What are the key properties of 2-[4-(1-ethyl-5-iodo-6-oxo-3H-pyridin-3-id-2-yl)-3,5-difluorophenoxy]acetonitrile;yttrium?
2-[4-(1-ethyl-5-iodo-6-oxo-3H-pyridin-3-id-2-yl)-3,5-difluorophenoxy]acetonitrile;yttrium has a molecular weight of 504.06 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-ethyl-5-iodo-6-oxo-3H-pyridin-3-id-2-yl)-3,5-difluorophenoxy]acetonitrile;yttrium is sourced from PubChem (CID 159149419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).