2-[4-(difluoromethyl)-6-iodo-2-oxo-1H-pyridin-3-yl]acetonitrile

C8H5F2IN2O — CID 118840093

IUPAC2-[4-(difluoromethyl)-6-iodo-2-oxo-1H-pyridin-3-yl]acetonitrile
SMILESN#CCc1c(C(F)F)cc(I)[nH]c1=O
InChIInChI=1S/C8H5F2IN2O/c9-7(10)5-3-6(11)13-8(14)4(5)1-2-12/h3,7H,1H2,(H,13,14)
InChIKeyRUONVHPVPGFFHO-UHFFFAOYSA-N
MW310.04 g/mol
LogP1.98
Rot. Bonds2

About 2-[4-(difluoromethyl)-6-iodo-2-oxo-1H-pyridin-3-yl]acetonitrile

2-[4-(difluoromethyl)-6-iodo-2-oxo-1H-pyridin-3-yl]acetonitrile (PubChem CID 118840093) has the molecular formula C8H5F2IN2O and a molecular weight of 310.04 g/mol. Its IUPAC name is 2-[4-(difluoromethyl)-6-iodo-2-oxo-1H-pyridin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(difluoromethyl)-6-iodo-2-oxo-1H-pyridin-3-yl]acetonitrile
PubChem CID118840093
Molecular FormulaC8H5F2IN2O
Molecular Weight310.04 g/mol
Exact Mass309.94
IUPAC Name2-[4-(difluoromethyl)-6-iodo-2-oxo-1H-pyridin-3-yl]acetonitrile
SMILESN#CCc1c(C(F)F)cc(I)[nH]c1=O
InChIInChI=1S/C8H5F2IN2O/c9-7(10)5-3-6(11)13-8(14)4(5)1-2-12/h3,7H,1H2,(H,13,14)
InChIKeyRUONVHPVPGFFHO-UHFFFAOYSA-N
XLogP1.98
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.04
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethyl)-6-iodo-2-oxo-1H-pyridin-3-yl]acetonitrile?
The IUPAC name of 2-[4-(difluoromethyl)-6-iodo-2-oxo-1H-pyridin-3-yl]acetonitrile (CID 118840093) is 2-[4-(difluoromethyl)-6-iodo-2-oxo-1H-pyridin-3-yl]acetonitrile.
What is the SMILES notation for 2-[4-(difluoromethyl)-6-iodo-2-oxo-1H-pyridin-3-yl]acetonitrile?
The canonical SMILES for 2-[4-(difluoromethyl)-6-iodo-2-oxo-1H-pyridin-3-yl]acetonitrile is N#CCc1c(C(F)F)cc(I)[nH]c1=O.
What is the InChIKey of 2-[4-(difluoromethyl)-6-iodo-2-oxo-1H-pyridin-3-yl]acetonitrile?
The InChIKey is RUONVHPVPGFFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F2IN2O/c9-7(10)5-3-6(11)13-8(14)4(5)1-2-12/h3,7H,1H2,(H,13,14).
What are the key properties of 2-[4-(difluoromethyl)-6-iodo-2-oxo-1H-pyridin-3-yl]acetonitrile?
2-[4-(difluoromethyl)-6-iodo-2-oxo-1H-pyridin-3-yl]acetonitrile has a molecular weight of 310.04 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethyl)-6-iodo-2-oxo-1H-pyridin-3-yl]acetonitrile is sourced from PubChem (CID 118840093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).