methyl 2-(bromomethyl)-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylate

C9H8BrF2NO3 — CID 130084940

IUPACmethyl 2-(bromomethyl)-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylate
SMILESCOC(=O)c1c(C(F)F)cc(=O)[nH]c1CBr
InChIInChI=1S/C9H8BrF2NO3/c1-16-9(15)7-4(8(11)12)2-6(14)13-5(7)3-10/h2,8H,3H2,1H3,(H,13,14)
InChIKeyWVECDKTZQZPXCI-UHFFFAOYSA-N
MW296.07 g/mol
LogP1.99
Rot. Bonds3

About methyl 2-(bromomethyl)-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylate

methyl 2-(bromomethyl)-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylate (PubChem CID 130084940) has the molecular formula C9H8BrF2NO3 and a molecular weight of 296.07 g/mol. Its IUPAC name is methyl 2-(bromomethyl)-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(bromomethyl)-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylate
PubChem CID130084940
Molecular FormulaC9H8BrF2NO3
Molecular Weight296.07 g/mol
Exact Mass294.97
IUPAC Namemethyl 2-(bromomethyl)-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylate
SMILESCOC(=O)c1c(C(F)F)cc(=O)[nH]c1CBr
InChIInChI=1S/C9H8BrF2NO3/c1-16-9(15)7-4(8(11)12)2-6(14)13-5(7)3-10/h2,8H,3H2,1H3,(H,13,14)
InChIKeyWVECDKTZQZPXCI-UHFFFAOYSA-N
XLogP1.99
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.07
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(bromomethyl)-4-(difluoromethyl)-6-oxo-1H-pyridine-2-carboxylate
CID 130084964
methyl 4-(difluoromethyl)-6-fluoro-2-oxo-1H-pyridine-3-carboxylate
CID 133106315
5-amino-6-(bromomethyl)-4-(difluoromethyl)-1H-pyridin-2-one
CID 130104680
methyl 2-(bromomethyl)-4-(difluoromethyl)-6-fluoropyridine-3-carboxylate
CID 130081987
methyl 5-(bromomethyl)-4-(difluoromethyl)-6-oxo-1H-pyridine-2-carboxylate
CID 130084961
methyl 2-(difluoromethyl)-4-methyl-6-oxo-1H-pyridine-3-carboxylate
CID 130083978
2-(chloromethyl)-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylic acid
CID 118825861
methyl 2,6-dibromo-4-(difluoromethyl)pyridine-3-carboxylate
CID 134676395
ethyl 2-cyano-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylate
CID 134673857
5-(bromomethyl)-4-(difluoromethyl)-6-hydroxy-1H-pyridin-2-one
CID 130100163
methyl 6-(aminomethyl)-2-bromo-4-(difluoromethyl)pyridine-3-carboxylate
CID 134673656
methyl 2-(bromomethyl)-5-(difluoromethyl)-4-methylpyridine-3-carboxylate
CID 130090206

Frequently Asked Questions

What is the IUPAC name of methyl 2-(bromomethyl)-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of methyl 2-(bromomethyl)-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylate (CID 130084940) is methyl 2-(bromomethyl)-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-(bromomethyl)-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for methyl 2-(bromomethyl)-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylate is COC(=O)c1c(C(F)F)cc(=O)[nH]c1CBr.
What is the InChIKey of methyl 2-(bromomethyl)-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylate?
The InChIKey is WVECDKTZQZPXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF2NO3/c1-16-9(15)7-4(8(11)12)2-6(14)13-5(7)3-10/h2,8H,3H2,1H3,(H,13,14).
What are the key properties of methyl 2-(bromomethyl)-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylate?
methyl 2-(bromomethyl)-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylate has a molecular weight of 296.07 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(bromomethyl)-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 130084940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).