methyl 3-(bromomethyl)-5-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylate

C9H8BrF2NO3 — CID 130084968

IUPACmethyl 3-(bromomethyl)-5-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylate
SMILESCOC(=O)c1[nH]cc(C(F)F)c(=O)c1CBr
InChIInChI=1S/C9H8BrF2NO3/c1-16-9(15)6-4(2-10)7(14)5(3-13-6)8(11)12/h3,8H,2H2,1H3,(H,13,14)
InChIKeyYQAXCMLJHYYRIQ-UHFFFAOYSA-N
MW296.07 g/mol
LogP1.99
Rot. Bonds3

About methyl 3-(bromomethyl)-5-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylate

methyl 3-(bromomethyl)-5-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylate (PubChem CID 130084968) has the molecular formula C9H8BrF2NO3 and a molecular weight of 296.07 g/mol. Its IUPAC name is methyl 3-(bromomethyl)-5-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(bromomethyl)-5-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylate
PubChem CID130084968
Molecular FormulaC9H8BrF2NO3
Molecular Weight296.07 g/mol
Exact Mass294.97
IUPAC Namemethyl 3-(bromomethyl)-5-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylate
SMILESCOC(=O)c1[nH]cc(C(F)F)c(=O)c1CBr
InChIInChI=1S/C9H8BrF2NO3/c1-16-9(15)6-4(2-10)7(14)5(3-13-6)8(11)12/h3,8H,2H2,1H3,(H,13,14)
InChIKeyYQAXCMLJHYYRIQ-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 5-(bromomethyl)-4-(difluoromethyl)-6-oxo-1H-pyridine-2-carboxylate
CID 130084961
methyl 5-(chloromethyl)-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylate
CID 130085306
methyl 2-(chloromethyl)-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate
CID 130085281
methyl 3-(aminomethyl)-5-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate
CID 133103037
3-bromo-5-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylic acid
CID 130110437
methyl 5-(difluoromethyl)-3-hydroxy-2-oxo-1H-pyridine-4-carboxylate
CID 130100268
methyl 2-(bromomethyl)-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylate
CID 130084940
methyl 3-(chloromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carboxylate
CID 134662273
2-bromo-5-(difluoromethyl)-3-methoxy-1H-pyridin-4-one
CID 119000477
ethyl 5-(difluoromethyl)-2-methyl-4-oxo-1H-pyridine-3-carboxylate
CID 133103325
4-(bromomethyl)-5-(difluoromethyl)-3-(trifluoromethoxy)-1H-pyridin-2-one
CID 134666315

Frequently Asked Questions

What is the IUPAC name of methyl 3-(bromomethyl)-5-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylate?
The IUPAC name of methyl 3-(bromomethyl)-5-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylate (CID 130084968) is methyl 3-(bromomethyl)-5-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-(bromomethyl)-5-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylate?
The canonical SMILES for methyl 3-(bromomethyl)-5-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylate is COC(=O)c1[nH]cc(C(F)F)c(=O)c1CBr.
What is the InChIKey of methyl 3-(bromomethyl)-5-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylate?
The InChIKey is YQAXCMLJHYYRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF2NO3/c1-16-9(15)6-4(2-10)7(14)5(3-13-6)8(11)12/h3,8H,2H2,1H3,(H,13,14).
What are the key properties of methyl 3-(bromomethyl)-5-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylate?
methyl 3-(bromomethyl)-5-(difluoromethyl)-4-oxo-1H-pyridine-2-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 3-(bromomethyl)-5-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylate is sourced from PubChem (CID 130084968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).