4-(chloromethyl)-5-(difluoromethyl)-6-nitro-1H-pyridin-2-one

C7H5ClF2N2O3 — CID 130084323

IUPAC4-(chloromethyl)-5-(difluoromethyl)-6-nitro-1H-pyridin-2-one
SMILESO=c1cc(CCl)c(C(F)F)c([N+](=O)[O-])[nH]1
InChIInChI=1S/C7H5ClF2N2O3/c8-2-3-1-4(13)11-7(12(14)15)5(3)6(9)10/h1,6H,2H2,(H,11,13)
InChIKeyRPRGHYAHSQVTHM-UHFFFAOYSA-N
MW238.58 g/mol
LogP1.96
Rot. Bonds3

About 4-(chloromethyl)-5-(difluoromethyl)-6-nitro-1H-pyridin-2-one

4-(chloromethyl)-5-(difluoromethyl)-6-nitro-1H-pyridin-2-one (PubChem CID 130084323) has the molecular formula C7H5ClF2N2O3 and a molecular weight of 238.58 g/mol. Its IUPAC name is 4-(chloromethyl)-5-(difluoromethyl)-6-nitro-1H-pyridin-2-one.

Molecular Properties

Compound Name4-(chloromethyl)-5-(difluoromethyl)-6-nitro-1H-pyridin-2-one
PubChem CID130084323
Molecular FormulaC7H5ClF2N2O3
Molecular Weight238.58 g/mol
Exact Mass238.00
IUPAC Name4-(chloromethyl)-5-(difluoromethyl)-6-nitro-1H-pyridin-2-one
SMILESO=c1cc(CCl)c(C(F)F)c([N+](=O)[O-])[nH]1
InChIInChI=1S/C7H5ClF2N2O3/c8-2-3-1-4(13)11-7(12(14)15)5(3)6(9)10/h1,6H,2H2,(H,11,13)
InChIKeyRPRGHYAHSQVTHM-UHFFFAOYSA-N
XLogP1.96
TPSA76.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.58
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-(difluoromethyl)-2-nitro-6-oxo-1H-pyridin-4-yl]acetic acid
CID 133103082
5-(difluoromethyl)-4-hydroxy-6-nitro-1H-pyridin-2-one
CID 130100117
4-(chloromethyl)-5-(difluoromethyl)-6-fluoro-1H-pyridin-2-one
CID 130079504
6-(chloromethyl)-5-(difluoromethyl)-4-nitro-1H-pyridin-2-one
CID 118843765
4-(chloromethyl)-3-(difluoromethyl)-6-oxo-1H-pyridine-2-carboxylic acid
CID 130085259
4-bromo-6-(chloromethyl)-5-(difluoromethyl)-1H-pyridin-2-one
CID 130110266
5-bromo-6-(chloromethyl)-4-(difluoromethyl)-1H-pyridin-2-one
CID 130110248
5-(difluoromethyl)-6-nitro-4-oxo-1H-pyridine-2-carbaldehyde
CID 130084413
5-(difluoromethyl)-6-nitro-1H-pyridin-2-one
CID 130097010
5-(difluoromethyl)-6-iodo-4-nitro-1H-pyridin-2-one
CID 130082573
5-(difluoromethyl)-6-methyl-4-nitro-1H-pyridin-2-one
CID 130083640
6-bromo-5-(difluoromethyl)-4-nitro-1H-pyridin-2-one
CID 119017611

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-5-(difluoromethyl)-6-nitro-1H-pyridin-2-one?
The IUPAC name of 4-(chloromethyl)-5-(difluoromethyl)-6-nitro-1H-pyridin-2-one (CID 130084323) is 4-(chloromethyl)-5-(difluoromethyl)-6-nitro-1H-pyridin-2-one.
What is the SMILES notation for 4-(chloromethyl)-5-(difluoromethyl)-6-nitro-1H-pyridin-2-one?
The canonical SMILES for 4-(chloromethyl)-5-(difluoromethyl)-6-nitro-1H-pyridin-2-one is O=c1cc(CCl)c(C(F)F)c([N+](=O)[O-])[nH]1.
What is the InChIKey of 4-(chloromethyl)-5-(difluoromethyl)-6-nitro-1H-pyridin-2-one?
The InChIKey is RPRGHYAHSQVTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClF2N2O3/c8-2-3-1-4(13)11-7(12(14)15)5(3)6(9)10/h1,6H,2H2,(H,11,13).
What are the key properties of 4-(chloromethyl)-5-(difluoromethyl)-6-nitro-1H-pyridin-2-one?
4-(chloromethyl)-5-(difluoromethyl)-6-nitro-1H-pyridin-2-one has a molecular weight of 238.58 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-5-(difluoromethyl)-6-nitro-1H-pyridin-2-one is sourced from PubChem (CID 130084323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).