2-[4-(1-ethyl-5-iodo-6-oxo-2-pyridinyl)-3,5-difluorophenoxy]acetonitrile

C15H11F2IN2O2 — CID 159149420

IUPAC2-[4-(1-ethyl-5-iodo-6-oxo-2-pyridinyl)-3,5-difluorophenoxy]acetonitrile
SMILESCCn1c(-c2c(F)cc(OCC#N)cc2F)ccc(I)c1=O
InChIInChI=1S/C15H11F2IN2O2/c1-2-20-13(4-3-12(18)15(20)21)14-10(16)7-9(8-11(14)17)22-6-5-19/h3-4,7-8H,2,6H2,1H3
InChIKeyNXPHENOJDPHARK-UHFFFAOYSA-N
MW416.17 g/mol
LogP3.32
Rot. Bonds4

About 2-[4-(1-ethyl-5-iodo-6-oxo-2-pyridinyl)-3,5-difluorophenoxy]acetonitrile

2-[4-(1-ethyl-5-iodo-6-oxo-2-pyridinyl)-3,5-difluorophenoxy]acetonitrile (PubChem CID 159149420) has the molecular formula C15H11F2IN2O2 and a molecular weight of 416.17 g/mol. Its IUPAC name is 2-[4-(1-ethyl-5-iodo-6-oxo-2-pyridinyl)-3,5-difluorophenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-(1-ethyl-5-iodo-6-oxo-2-pyridinyl)-3,5-difluorophenoxy]acetonitrile
PubChem CID159149420
Molecular FormulaC15H11F2IN2O2
Molecular Weight416.17 g/mol
Exact Mass415.98
IUPAC Name2-[4-(1-ethyl-5-iodo-6-oxo-2-pyridinyl)-3,5-difluorophenoxy]acetonitrile
SMILESCCn1c(-c2c(F)cc(OCC#N)cc2F)ccc(I)c1=O
InChIInChI=1S/C15H11F2IN2O2/c1-2-20-13(4-3-12(18)15(20)21)14-10(16)7-9(8-11(14)17)22-6-5-19/h3-4,7-8H,2,6H2,1H3
InChIKeyNXPHENOJDPHARK-UHFFFAOYSA-N
XLogP3.32
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.17
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-2-pyridinyl)-3,5-difluorophenoxy]acetonitrile?
The IUPAC name of 2-[4-(1-ethyl-5-iodo-6-oxo-2-pyridinyl)-3,5-difluorophenoxy]acetonitrile (CID 159149420) is 2-[4-(1-ethyl-5-iodo-6-oxo-2-pyridinyl)-3,5-difluorophenoxy]acetonitrile.
What is the SMILES notation for 2-[4-(1-ethyl-5-iodo-6-oxo-2-pyridinyl)-3,5-difluorophenoxy]acetonitrile?
The canonical SMILES for 2-[4-(1-ethyl-5-iodo-6-oxo-2-pyridinyl)-3,5-difluorophenoxy]acetonitrile is CCn1c(-c2c(F)cc(OCC#N)cc2F)ccc(I)c1=O.
What is the InChIKey of 2-[4-(1-ethyl-5-iodo-6-oxo-2-pyridinyl)-3,5-difluorophenoxy]acetonitrile?
The InChIKey is NXPHENOJDPHARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2IN2O2/c1-2-20-13(4-3-12(18)15(20)21)14-10(16)7-9(8-11(14)17)22-6-5-19/h3-4,7-8H,2,6H2,1H3.
What are the key properties of 2-[4-(1-ethyl-5-iodo-6-oxo-2-pyridinyl)-3,5-difluorophenoxy]acetonitrile?
2-[4-(1-ethyl-5-iodo-6-oxo-2-pyridinyl)-3,5-difluorophenoxy]acetonitrile has a molecular weight of 416.17 g/mol, XLogP of 3.32, 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-2-pyridinyl)-3,5-difluorophenoxy]acetonitrile is sourced from PubChem (CID 159149420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).