2-[6-(chloromethyl)-5-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetonitrile

C9H7ClF2N2O — CID 118849665

IUPAC2-[6-(chloromethyl)-5-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetonitrile
SMILESN#CCc1cc(=O)c(C(F)F)c(CCl)[nH]1
InChIInChI=1S/C9H7ClF2N2O/c10-4-6-8(9(11)12)7(15)3-5(14-6)1-2-13/h3,9H,1,4H2,(H,14,15)
InChIKeyNJDHUVKODAQMPF-UHFFFAOYSA-N
MW232.62 g/mol
LogP2.12
Rot. Bonds3

About 2-[6-(chloromethyl)-5-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetonitrile

2-[6-(chloromethyl)-5-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetonitrile (PubChem CID 118849665) has the molecular formula C9H7ClF2N2O and a molecular weight of 232.62 g/mol. Its IUPAC name is 2-[6-(chloromethyl)-5-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[6-(chloromethyl)-5-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetonitrile
PubChem CID118849665
Molecular FormulaC9H7ClF2N2O
Molecular Weight232.62 g/mol
Exact Mass232.02
IUPAC Name2-[6-(chloromethyl)-5-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetonitrile
SMILESN#CCc1cc(=O)c(C(F)F)c(CCl)[nH]1
InChIInChI=1S/C9H7ClF2N2O/c10-4-6-8(9(11)12)7(15)3-5(14-6)1-2-13/h3,9H,1,4H2,(H,14,15)
InChIKeyNJDHUVKODAQMPF-UHFFFAOYSA-N
XLogP2.12
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.62
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(chloromethyl)-5-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetonitrile?
The IUPAC name of 2-[6-(chloromethyl)-5-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetonitrile (CID 118849665) is 2-[6-(chloromethyl)-5-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetonitrile.
What is the SMILES notation for 2-[6-(chloromethyl)-5-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetonitrile?
The canonical SMILES for 2-[6-(chloromethyl)-5-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetonitrile is N#CCc1cc(=O)c(C(F)F)c(CCl)[nH]1.
What is the InChIKey of 2-[6-(chloromethyl)-5-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetonitrile?
The InChIKey is NJDHUVKODAQMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF2N2O/c10-4-6-8(9(11)12)7(15)3-5(14-6)1-2-13/h3,9H,1,4H2,(H,14,15).
What are the key properties of 2-[6-(chloromethyl)-5-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetonitrile?
2-[6-(chloromethyl)-5-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetonitrile has a molecular weight of 232.62 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(chloromethyl)-5-(difluoromethyl)-4-oxo-1H-pyridin-2-yl]acetonitrile is sourced from PubChem (CID 118849665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).